============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 12 1.040 28.928 -39.654 42.532 -99.200 -91.000 TRP6 12 1.020 29.951 -39.705 44.663 -99.200 -91.000 TYR 20 0.840 24.456 -20.728 28.893 -99.200 -91.000 TRP 26 1.040 16.550 -25.247 27.906 -99.200 -91.000 TRP6 26 1.020 16.385 -23.471 29.462 -99.200 -91.000 HIS 28 0.900 26.915 -28.772 32.816 -99.200 -91.000 TRP 39 1.040 15.083 -23.557 48.878 -99.200 -91.000 TRP6 39 1.020 15.680 -21.329 48.358 -99.200 -91.000 HIS 45 0.900 32.217 -19.428 39.616 -99.200 -91.000 PHE 53 1.000 21.688 -19.339 35.272 -99.200 -91.000 HIS 60 0.900 25.401 -41.286 33.760 -99.200 -91.000 TYR 71 0.840 14.781 -32.200 31.233 -99.200 -91.000 HIS 80 0.900 27.404 -14.607 51.873 -99.200 -91.000 TYR 82 0.840 29.730 -9.351 54.004 -99.200 -91.000 TRP 83 1.040 29.749 -13.257 43.821 -99.200 -91.000 TRP6 83 1.020 31.705 -14.546 43.613 -99.200 -91.000 TYR 92 0.840 32.052 -13.853 52.356 -99.200 -91.000 TYR 108 0.840 17.685 -43.449 38.342 -99.200 -91.000 TYR 128 0.840 35.671 -40.915 44.948 -99.200 -91.000 TRP 132 1.040 27.305 -34.304 33.146 -99.200 -91.000 TRP6 132 1.020 25.888 -33.790 34.994 -99.200 -91.000 TYR 149 0.840 40.785 -40.536 46.827 -99.200 -91.000 TYR 155 0.840 44.559 -21.302 55.732 -99.200 -91.000 TYR 163 0.840 50.436 -27.703 48.038 -99.200 -91.000 TRP 164 1.040 45.335 -23.172 45.144 -99.200 -91.000 TRP6 164 1.020 44.789 -21.823 43.267 -99.200 -91.000 HIS 193 0.900 29.283 -35.771 45.805 -99.200 -91.000 TYR 200 0.840 31.362 -41.083 49.738 -99.200 -91.000 HIS 203 0.900 32.555 -32.158 54.673 -99.200 -91.000 PHE 208 1.000 39.965 -20.259 43.704 -99.200 -91.000 PHE 223 1.000 36.326 -28.625 45.373 -99.200 -91.000 TYR 229 0.840 29.904 -19.682 53.026 -99.200 -91.000 TRP 232 1.040 23.748 -16.886 53.148 -99.200 -91.000 TRP6 232 1.020 23.716 -18.117 51.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cv3A1 VAL 16 HA 0.02 -0.02 0.12 -0.75 4.13 3.50 2cv3A1 VAL 16 HB -0.01 -0.04 -0.19 -0.04 2.12 1.83 2cv3A1 VAL 16 HG13 0.02 -0.02 -0.50 -0.04 0.97 0.43 2cv3A1 VAL 16 HG23 -0.04 -0.03 -0.31 -0.04 0.95 0.53 2cv3A1 VAL 17 H 0.03 0.35 -0.03 -0.55 8.24 8.04 2cv3A1 VAL 17 HA 0.03 0.27 0.67 -0.75 4.13 4.34 2cv3A1 VAL 17 HB 0.03 -0.14 -0.10 -0.04 2.12 1.87 2cv3A1 VAL 17 HG13 0.02 0.08 -0.02 -0.04 0.97 1.01 2cv3A1 VAL 17 HG23 0.03 -0.05 -0.43 -0.04 0.95 0.46 2cv3A1 GLY 18 H 0.03 0.21 0.22 -0.55 8.43 8.34 2cv3A1 GLY 18 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 2cv3A1 GLY 18 HA3 0.03 0.07 0.40 -0.51 4.01 4.01 2cv3A1 GLY 19 H 0.03 0.11 -0.25 -0.55 8.43 7.77 2cv3A1 GLY 19 HA2 0.06 0.18 0.67 -0.51 4.01 4.41 2cv3A1 GLY 19 HA3 0.03 0.00 0.15 -0.51 4.01 3.68 2cv3A1 THR 20 H 0.07 0.57 0.40 -0.55 8.28 8.77 2cv3A1 THR 20 HA 0.05 0.11 0.63 -0.75 4.39 4.42 2cv3A1 THR 20 HB 0.05 -0.01 0.09 -0.04 4.32 4.42 2cv3A1 THR 20 HG23 0.07 0.01 -0.08 -0.04 1.22 1.17 2cv3A1 GLU 21 H 0.04 0.09 0.10 -0.55 8.60 8.29 2cv3A1 GLU 21 HA 0.02 0.22 0.54 -0.75 4.29 4.32 2cv3A1 GLU 21 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 2cv3A1 GLU 21 HB3 0.07 -0.06 0.09 -0.04 1.99 2.05 2cv3A1 GLU 21 HG2 0.19 0.27 -0.13 -0.04 2.34 2.63 2cv3A1 GLU 21 HG3 0.05 0.03 -0.04 -0.04 2.34 2.33 2cv3A1 ALA 22 H 0.07 0.65 0.30 -0.55 8.40 8.87 2cv3A1 ALA 22 HA 0.12 0.01 0.48 -0.75 4.34 4.19 2cv3A1 ALA 22 HB3 0.25 -0.01 -0.06 -0.04 1.41 1.55 2cv3A1 GLN 23 H -0.04 0.07 0.15 -0.55 8.47 8.10 2cv3A1 GLN 23 HA -0.03 0.13 0.51 -0.75 4.36 4.21 2cv3A1 GLN 23 HB2 -0.09 0.08 0.11 -0.04 2.15 2.21 2cv3A1 GLN 23 HB3 -0.15 -0.08 0.04 -0.04 2.02 1.79 2cv3A1 GLN 23 HG2 -0.08 -0.14 0.03 -0.04 2.40 2.18 2cv3A1 GLN 23 HG3 -0.06 0.06 0.09 -0.04 2.39 2.44 2cv3A1 GLN 23 HE21 -0.09 0.05 -0.03 -0.04 6.97 6.86 2cv3A1 GLN 23 HE22 -0.09 -0.08 -0.05 -0.04 7.69 7.43 2cv3A1 ARG 24 H -0.14 0.15 0.11 -0.55 8.46 8.03 2cv3A1 ARG 24 HA -0.11 0.13 0.29 -0.75 4.34 3.89 2cv3A1 ARG 24 HB2 0.03 -0.04 -0.02 -0.04 1.90 1.83 2cv3A1 ARG 24 HB3 0.12 0.05 -0.10 -0.04 1.80 1.83 2cv3A1 ARG 24 HG2 -0.54 0.01 0.02 -0.04 1.67 1.12 2cv3A1 ARG 24 HG3 -0.33 -0.03 0.09 -0.04 1.67 1.35 2cv3A1 ARG 24 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2cv3A1 ARG 24 HD3 -0.10 0.04 -0.03 -0.04 3.22 3.08 2cv3A1 ASN 25 H -0.08 0.01 -0.37 -0.55 8.53 7.55 2cv3A1 ASN 25 HA -0.04 0.31 0.87 -0.75 4.76 5.15 2cv3A1 ASN 25 HB2 -0.21 0.11 0.15 -0.04 2.88 2.89 2cv3A1 ASN 25 HB3 -0.22 -0.03 -0.12 -0.04 2.79 2.38 2cv3A1 ASN 25 HD21 -0.11 -0.02 -0.05 -0.04 7.03 6.81 2cv3A1 ASN 25 HD22 -0.17 0.02 -0.02 -0.04 7.74 7.53 2cv3A1 SER 26 H -0.21 0.34 -0.26 -0.55 8.46 7.79 2cv3A1 SER 26 HA -0.56 0.12 0.52 -0.75 4.49 3.81 2cv3A1 SER 26 HB2 -0.80 0.09 0.06 -0.04 3.95 3.26 2cv3A1 SER 26 HB3 -1.77 0.00 0.00 -0.04 3.93 2.12 2cv3A1 TRP 27 H -0.05 0.17 -0.31 -0.55 7.97 7.23 2cv3A1 TRP 27 HA -0.18 0.18 0.80 -0.75 4.62 4.66 2cv3A1 TRP 27 HB2 -0.10 0.05 0.14 -0.04 3.23 3.28 2cv3A1 TRP 27 HB3 -0.17 -0.04 0.09 -0.04 3.23 3.07 2cv3A1 TRP 27 HD1 -0.15 0.06 -0.09 -0.04 7.22 6.99 2cv3A1 TRP 27 HE1 -0.23 -0.01 -0.10 -0.04 10.20 9.81 2cv3A1 TRP 27 HE3 -1.00 -0.01 -0.04 -0.04 7.59 6.50 2cv3A1 TRP 27 HZ2 -0.75 -0.02 -0.11 -0.04 7.44 6.51 2cv3A1 TRP 27 HZ3 -0.84 -0.06 -0.08 -0.04 7.13 6.11 2cv3A1 TRP 27 HH2 -0.93 -0.02 -0.10 -0.04 7.19 6.10 2cv3A1 PRO 28 HA 0.13 0.27 0.43 -0.51 4.44 4.75 2cv3A1 PRO 28 HB2 0.04 -0.17 -0.38 -0.04 2.28 1.73 2cv3A1 PRO 28 HB3 -0.00 0.22 -0.19 -0.04 2.02 2.02 2cv3A1 PRO 28 HG2 0.03 -0.03 -0.14 -0.04 2.03 1.85 2cv3A1 PRO 28 HG3 -0.05 0.10 -0.09 -0.04 2.03 1.95 2cv3A1 PRO 28 HD2 -0.04 0.17 -0.12 -0.04 3.68 3.66 2cv3A1 PRO 28 HD3 -0.10 0.26 -0.57 -0.04 3.65 3.19 2cv3A1 SER 29 H 0.18 0.02 -0.42 -0.55 8.46 7.69 2cv3A1 SER 29 HA 0.12 0.33 0.84 -0.75 4.49 5.02 2cv3A1 SER 29 HB2 0.13 -0.05 0.20 -0.04 3.95 4.19 2cv3A1 SER 29 HB3 0.13 0.06 -0.27 -0.04 3.93 3.82 2cv3A1 GLN 30 H 0.22 0.32 -0.09 -0.55 8.47 8.36 2cv3A1 GLN 30 HA 0.15 0.12 0.77 -0.75 4.36 4.65 2cv3A1 GLN 30 HB2 0.13 -0.10 0.18 -0.04 2.15 2.31 2cv3A1 GLN 30 HB3 0.16 0.18 0.22 -0.04 2.02 2.54 2cv3A1 GLN 30 HG2 -0.29 -0.06 -0.05 -0.04 2.40 1.96 2cv3A1 GLN 30 HG3 0.28 0.06 -0.33 -0.04 2.39 2.36 2cv3A1 GLN 30 HE21 0.15 -0.11 0.26 -0.04 6.97 7.23 2cv3A1 GLN 30 HE22 0.39 0.44 0.26 -0.04 7.69 8.74 2cv3A1 ILE 31 H 0.19 0.50 0.42 -0.55 8.25 8.81 2cv3A1 ILE 31 HA 0.24 0.24 0.98 -0.75 4.18 4.89 2cv3A1 ILE 31 HB 0.07 0.04 -0.01 -0.04 1.89 1.95 2cv3A1 ILE 31 HG12 0.06 -0.05 -0.30 -0.04 1.49 1.16 2cv3A1 ILE 31 HG13 0.11 0.01 -0.20 -0.04 1.21 1.09 2cv3A1 ILE 31 HG23 0.09 0.02 -0.21 -0.04 0.93 0.79 2cv3A1 ILE 31 HD13 0.06 -0.01 -0.66 -0.04 0.88 0.23 2cv3A1 SER 32 H 0.07 0.52 0.31 -0.55 8.46 8.81 2cv3A1 SER 32 HA 0.29 0.22 0.98 -0.75 4.49 5.23 2cv3A1 SER 32 HB2 -0.87 0.01 -0.02 -0.04 3.95 3.03 2cv3A1 SER 32 HB3 -0.23 -0.04 0.16 -0.04 3.93 3.78 2cv3A1 LEU 33 H 0.02 0.78 0.27 -0.55 8.37 8.90 2cv3A1 LEU 33 HA 0.03 0.15 0.76 -0.75 4.35 4.54 2cv3A1 LEU 33 HB2 -0.03 0.00 -0.16 -0.04 1.64 1.41 2cv3A1 LEU 33 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 2cv3A1 LEU 33 HG 0.09 -0.00 -0.25 -0.04 1.64 1.43 2cv3A1 LEU 33 HD13 -0.11 0.03 -0.13 -0.04 0.93 0.69 2cv3A1 LEU 33 HD23 -0.36 -0.01 -0.19 -0.04 0.89 0.29 2cv3A1 GLN 34 H 0.13 0.68 0.35 -0.55 8.47 9.09 2cv3A1 GLN 34 HA 0.19 0.23 1.06 -0.75 4.36 5.09 2cv3A1 GLN 34 HB2 0.13 -0.04 -0.16 -0.04 2.15 2.05 2cv3A1 GLN 34 HB3 0.19 -0.05 -0.33 -0.04 2.02 1.79 2cv3A1 GLN 34 HG2 0.03 -0.04 -0.50 -0.04 2.40 1.84 2cv3A1 GLN 34 HG3 -0.01 0.12 -0.31 -0.04 2.39 2.15 2cv3A1 GLN 34 HE21 -0.08 0.05 -0.10 -0.04 6.97 6.79 2cv3A1 GLN 34 HE22 -0.11 -0.04 -0.15 -0.04 7.69 7.35 2cv3A1 TYR 35 H 0.15 0.53 0.33 -0.55 8.29 8.75 2cv3A1 TYR 35 HA 0.19 0.44 1.21 -0.75 4.56 5.65 2cv3A1 TYR 35 HB2 -0.33 -0.03 0.11 -0.04 3.06 2.77 2cv3A1 TYR 35 HB3 -0.18 -0.03 -0.14 -0.04 2.98 2.58 2cv3A1 TYR 35 HD2 -0.04 0.09 -0.06 -0.04 7.15 7.11 2cv3A1 TYR 35 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.72 2cv3A1 ARG 36 H -0.10 0.34 0.28 -0.55 8.46 8.44 2cv3A1 ARG 36 HA -1.03 0.18 0.55 -0.75 4.34 3.28 2cv3A1 ARG 36 HB2 -0.44 -0.05 0.19 -0.04 1.90 1.56 2cv3A1 ARG 36 HB3 -0.41 -0.00 0.01 -0.04 1.80 1.36 2cv3A1 ARG 36 HG2 -2.49 -0.05 -0.09 -0.04 1.67 -1.00 2cv3A1 ARG 36 HG3 -0.64 -0.04 -0.04 -0.04 1.67 0.91 2cv3A1 ARG 36 HD2 -0.69 0.13 -0.12 -0.04 3.22 2.50 2cv3A1 ARG 36 HD3 -1.15 -0.03 -0.21 -0.04 3.22 1.79 2cv3A1 SER 37 H -0.47 0.89 0.21 -0.55 8.46 8.55 2cv3A1 SER 37 HA -0.15 0.05 0.74 -0.75 4.49 4.38 2cv3A1 SER 37 HB2 -0.68 0.06 -0.24 -0.04 3.95 3.06 2cv3A1 SER 37 HB3 -0.32 -0.04 -0.10 -0.04 3.93 3.42 2cv3A1 GLY 38 H -0.11 0.14 0.09 -0.55 8.43 8.00 2cv3A1 GLY 38 HA2 -0.09 0.05 0.33 -0.51 4.01 3.78 2cv3A1 GLY 38 HA3 -0.10 -0.00 0.43 -0.51 4.01 3.83 2cv3A1 SER 39 H -0.11 0.09 0.20 -0.55 8.46 8.10 2cv3A1 SER 39 HA -0.16 0.20 0.79 -0.75 4.49 4.56 2cv3A1 SER 39 HB2 -0.08 -0.02 0.10 -0.04 3.95 3.91 2cv3A1 SER 39 HB3 -0.08 0.01 0.17 -0.04 3.93 3.99 2cv3A1 SER 40 H -0.21 0.57 -0.03 -0.55 8.46 8.24 2cv3A1 SER 40 HA -0.20 0.23 0.95 -0.75 4.49 4.71 2cv3A1 SER 40 HB2 -0.06 -0.04 -0.06 -0.04 3.95 3.74 2cv3A1 SER 40 HB3 -0.09 0.06 0.06 -0.04 3.93 3.92 2cv3A1 TRP 41 H 0.09 0.21 0.18 -0.55 7.97 7.90 2cv3A1 TRP 41 HA -0.17 0.26 0.82 -0.75 4.62 4.77 2cv3A1 TRP 41 HB2 -0.07 -0.02 -0.01 -0.04 3.23 3.09 2cv3A1 TRP 41 HB3 -0.06 -0.01 -0.18 -0.04 3.23 2.93 2cv3A1 TRP 41 HD1 -0.09 -0.01 -0.11 -0.04 7.22 6.96 2cv3A1 TRP 41 HE1 -0.07 0.01 -0.14 -0.04 10.20 9.96 2cv3A1 TRP 41 HE3 -0.03 -0.01 -0.61 -0.04 7.59 6.89 2cv3A1 TRP 41 HZ2 -0.02 -0.00 -0.14 -0.04 7.44 7.24 2cv3A1 TRP 41 HZ3 0.01 0.10 -0.36 -0.04 7.13 6.84 2cv3A1 TRP 41 HH2 0.00 0.01 -0.24 -0.04 7.19 6.93 2cv3A1 ALA 42 H -0.15 0.61 0.26 -0.55 8.40 8.57 2cv3A1 ALA 42 HA -0.03 0.15 0.96 -0.75 4.34 4.67 2cv3A1 ALA 42 HB3 -0.42 0.02 -0.04 -0.04 1.41 0.93 2cv3A1 HIS 43 H 0.11 0.14 0.12 -0.55 8.41 8.23 2cv3A1 HIS 43 HA 0.05 0.08 0.43 -0.75 4.63 4.44 2cv3A1 HIS 43 HB2 -0.16 -0.01 0.05 -0.04 3.26 3.11 2cv3A1 HIS 43 HB3 -0.03 -0.01 0.11 -0.04 3.20 3.24 2cv3A1 HIS 43 HD2 0.12 -0.04 -0.34 -0.04 6.97 6.67 2cv3A1 HIS 43 HE1 0.36 0.02 -0.08 -0.04 7.75 8.00 2cv3A1 THR 44 H -0.33 0.52 0.50 -0.55 8.28 8.42 2cv3A1 THR 44 HA 0.11 0.16 1.04 -0.75 4.39 4.94 2cv3A1 THR 44 HB 0.47 0.02 -0.11 -0.04 4.32 4.66 2cv3A1 THR 44 HG23 0.24 0.03 -0.08 -0.04 1.22 1.37 2cv3A1 CYS 45 H -0.41 0.35 0.43 -0.55 8.50 8.33 2cv3A1 CYS 45 HA 0.04 0.07 0.81 -0.75 4.58 4.74 2cv3A1 CYS 45 HB2 -0.06 -0.07 -0.05 -0.04 2.97 2.75 2cv3A1 CYS 45 HB3 -0.05 0.25 0.05 -0.04 2.97 3.18 2cv3A1 GLY 46 H 0.10 0.69 0.18 -0.55 8.43 8.85 2cv3A1 GLY 46 HA2 0.32 0.22 1.00 -0.51 4.01 5.05 2cv3A1 GLY 46 HA3 0.21 -0.01 0.46 -0.51 4.01 4.16 2cv3A1 GLY 47 H 0.15 0.37 0.38 -0.55 8.43 8.78 2cv3A1 GLY 47 HA2 0.02 0.39 0.48 -0.51 4.01 4.40 2cv3A1 GLY 47 HA3 0.04 -0.05 0.31 -0.51 4.01 3.80 2cv3A1 THR 48 H 0.04 0.64 0.39 -0.55 8.28 8.80 2cv3A1 THR 48 HA 0.09 0.32 1.06 -0.75 4.39 5.11 2cv3A1 THR 48 HB 0.05 -0.08 0.15 -0.04 4.32 4.40 2cv3A1 THR 48 HG23 0.08 0.02 -0.10 -0.04 1.22 1.18 2cv3A1 LEU 49 H 0.10 0.75 0.34 -0.55 8.37 9.01 2cv3A1 LEU 49 HA 0.08 0.08 0.74 -0.75 4.35 4.50 2cv3A1 LEU 49 HB2 0.08 0.02 0.11 -0.04 1.64 1.81 2cv3A1 LEU 49 HB3 0.08 0.08 0.25 -0.04 1.64 2.02 2cv3A1 LEU 49 HG 0.07 -0.04 -0.23 -0.04 1.64 1.41 2cv3A1 LEU 49 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 2cv3A1 LEU 49 HD23 0.05 -0.01 -0.25 -0.04 0.89 0.64 2cv3A1 ILE 50 H 0.12 0.54 0.45 -0.55 8.25 8.80 2cv3A1 ILE 50 HA 0.06 0.19 1.17 -0.75 4.18 4.84 2cv3A1 ILE 50 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 2cv3A1 ILE 50 HG12 0.11 0.02 -0.16 -0.04 1.49 1.41 2cv3A1 ILE 50 HG13 0.09 -0.00 -0.21 -0.04 1.21 1.04 2cv3A1 ILE 50 HG23 0.05 0.04 -0.17 -0.04 0.93 0.81 2cv3A1 ILE 50 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2cv3A1 ARG 51 H 0.14 0.48 0.36 -0.55 8.46 8.89 2cv3A1 ARG 51 HA 0.09 0.18 0.62 -0.75 4.34 4.48 2cv3A1 ARG 51 HB2 0.31 0.02 -0.03 -0.04 1.90 2.15 2cv3A1 ARG 51 HB3 0.32 -0.27 -0.04 -0.04 1.80 1.78 2cv3A1 ARG 51 HG2 0.19 0.05 -0.02 -0.04 1.67 1.84 2cv3A1 ARG 51 HG3 0.15 -0.03 0.07 -0.04 1.67 1.83 2cv3A1 ARG 51 HD2 0.05 -0.03 0.17 -0.04 3.22 3.37 2cv3A1 ARG 51 HD3 0.04 0.28 0.11 -0.04 3.22 3.61 2cv3A1 GLN 52 H 0.07 0.20 0.11 -0.55 8.47 8.31 2cv3A1 GLN 52 HA 0.04 0.09 0.34 -0.75 4.36 4.08 2cv3A1 GLN 52 HB2 0.03 -0.03 0.13 -0.04 2.15 2.25 2cv3A1 GLN 52 HB3 0.01 0.04 0.10 -0.04 2.02 2.14 2cv3A1 GLN 52 HG2 0.02 0.09 -0.00 -0.04 2.40 2.47 2cv3A1 GLN 52 HG3 0.03 -0.08 0.02 -0.04 2.39 2.32 2cv3A1 GLN 52 HE21 0.01 -0.07 0.04 -0.04 6.97 6.92 2cv3A1 GLN 52 HE22 0.01 0.58 0.14 -0.04 7.69 8.38 2cv3A1 ASN 53 H 0.10 -0.04 -0.54 -0.55 8.53 7.51 2cv3A1 ASN 53 HA -0.07 0.29 0.96 -0.75 4.76 5.18 2cv3A1 ASN 53 HB2 -0.25 0.14 0.10 -0.04 2.88 2.83 2cv3A1 ASN 53 HB3 -0.08 -0.05 -0.20 -0.04 2.79 2.42 2cv3A1 ASN 53 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 2cv3A1 ASN 53 HD22 -0.18 0.09 -0.04 -0.04 7.74 7.56 2cv3A1 TRP 54 H 0.16 0.49 0.05 -0.55 7.97 8.12 2cv3A1 TRP 54 HA -0.03 0.45 1.09 -0.75 4.62 5.38 2cv3A1 TRP 54 HB2 -0.03 -0.15 0.02 -0.04 3.23 3.03 2cv3A1 TRP 54 HB3 -0.04 0.03 -0.09 -0.04 3.23 3.09 2cv3A1 TRP 54 HD1 -0.03 -0.16 -0.17 -0.04 7.22 6.81 2cv3A1 TRP 54 HE1 -0.05 0.07 -0.02 -0.04 10.20 10.15 2cv3A1 TRP 54 HE3 -0.06 -0.02 -0.34 -0.04 7.59 7.13 2cv3A1 TRP 54 HZ2 -0.06 0.02 -0.01 -0.04 7.44 7.34 2cv3A1 TRP 54 HZ3 -0.07 0.01 -0.35 -0.04 7.13 6.68 2cv3A1 TRP 54 HH2 -0.07 0.03 -0.14 -0.04 7.19 6.96 2cv3A1 VAL 55 H 0.21 0.63 0.38 -0.55 8.24 8.91 2cv3A1 VAL 55 HA 0.11 0.22 1.04 -0.75 4.13 4.74 2cv3A1 VAL 55 HB 0.03 -0.02 0.03 -0.04 2.12 2.13 2cv3A1 VAL 55 HG13 0.03 -0.02 -0.32 -0.04 0.97 0.62 2cv3A1 VAL 55 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.71 2cv3A1 MET 56 H 0.07 0.74 0.40 -0.55 8.47 9.14 2cv3A1 MET 56 HA 0.08 0.25 1.10 -0.75 4.52 5.20 2cv3A1 MET 56 HB2 0.06 -0.04 0.06 -0.04 2.15 2.19 2cv3A1 MET 56 HB3 0.05 0.01 0.22 -0.04 2.03 2.26 2cv3A1 MET 56 HG2 0.02 0.04 -0.20 -0.04 2.63 2.45 2cv3A1 MET 56 HG3 0.07 0.01 0.07 -0.04 2.56 2.67 2cv3A1 MET 56 HE3 0.02 0.02 -0.09 -0.04 2.10 2.01 2cv3A1 THR 57 H 0.00 0.62 0.36 -0.55 8.28 8.71 2cv3A1 THR 57 HA -0.05 0.38 0.80 -0.75 4.39 4.77 2cv3A1 THR 57 HB -0.06 0.01 -0.20 -0.04 4.32 4.03 2cv3A1 THR 57 HG23 -0.15 0.02 -0.27 -0.04 1.22 0.78 2cv3A1 ALA 58 H -0.20 0.18 0.17 -0.55 8.40 8.01 2cv3A1 ALA 58 HA -0.26 0.30 0.68 -0.75 4.34 4.31 2cv3A1 ALA 58 HB3 -0.41 0.01 0.08 -0.04 1.41 1.04 2cv3A1 ALA 59 H -0.55 0.14 -0.36 -0.55 8.40 7.08 2cv3A1 ALA 59 HA -0.42 0.12 0.23 -0.75 4.34 3.52 2cv3A1 ALA 59 HB3 -1.40 0.06 0.06 -0.04 1.41 0.09 2cv3A1 HIS 60 H -0.66 0.10 -0.25 -0.55 8.41 7.05 2cv3A1 HIS 60 HA -0.02 0.12 0.24 -0.75 4.63 4.21 2cv3A1 HIS 60 HB2 0.18 0.06 0.09 -0.04 3.26 3.55 2cv3A1 HIS 60 HB3 0.18 -0.00 0.04 -0.04 3.20 3.37 2cv3A1 HIS 60 HD2 0.04 0.02 -0.21 -0.04 6.97 6.77 2cv3A1 HIS 60 HE1 -0.02 0.09 0.20 -0.04 7.75 7.98 2cv3A1 CYS 61 H -0.50 0.26 -0.68 -0.55 8.50 7.03 2cv3A1 CYS 61 HA -0.09 0.14 0.60 -0.75 4.58 4.47 2cv3A1 CYS 61 HB2 -0.30 0.19 -0.03 -0.04 2.97 2.79 2cv3A1 CYS 61 HB3 -0.18 0.02 -0.11 -0.04 2.97 2.65 2cv3A1 VAL 62 H -0.18 0.43 -0.23 -0.55 8.24 7.70 2cv3A1 VAL 62 HA 0.08 0.19 0.81 -0.75 4.13 4.46 2cv3A1 VAL 62 HB -0.17 0.03 0.04 -0.04 2.12 1.97 2cv3A1 VAL 62 HG13 -0.83 -0.01 -0.35 -0.04 0.97 -0.26 2cv3A1 VAL 62 HG23 -0.17 0.02 -0.18 -0.04 0.95 0.59 2cv3A1 ASP 63 H 0.04 0.15 -0.22 -0.55 8.40 7.82 2cv3A1 ASP 63 HA 0.14 0.06 0.31 -0.75 4.63 4.39 2cv3A1 ASP 63 HB2 0.16 0.02 0.04 -0.04 2.71 2.90 2cv3A1 ASP 63 HB3 0.20 0.00 -0.16 -0.04 2.70 2.70 2cv3A1 ARG 64 H 0.15 0.02 -0.58 -0.55 8.46 7.49 2cv3A1 ARG 64 HA 0.09 0.27 0.91 -0.75 4.34 4.86 2cv3A1 ARG 64 HB2 0.06 -0.02 0.02 -0.04 1.90 1.92 2cv3A1 ARG 64 HB3 0.03 -0.10 0.15 -0.04 1.80 1.85 2cv3A1 ARG 64 HG2 0.11 -0.11 -0.33 -0.04 1.67 1.30 2cv3A1 ARG 64 HG3 0.05 0.05 -0.08 -0.04 1.67 1.65 2cv3A1 ARG 64 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 2cv3A1 ARG 64 HD3 0.07 0.05 -0.13 -0.04 3.22 3.17 2cv3A1 GLU 65 H 0.02 0.09 0.07 -0.55 8.60 8.23 2cv3A1 GLU 65 HA 0.05 0.30 0.84 -0.75 4.29 4.73 2cv3A1 GLU 65 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.08 2cv3A1 GLU 65 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 2cv3A1 GLU 65 HG2 0.03 -0.09 -0.04 -0.04 2.34 2.20 2cv3A1 GLU 65 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 2cv3A1 LEU 66 H -0.04 0.02 -0.17 -0.55 8.37 7.63 2cv3A1 LEU 66 HA -0.17 0.10 0.49 -0.75 4.35 4.02 2cv3A1 LEU 66 HB2 -0.48 -0.02 -0.00 -0.04 1.64 1.09 2cv3A1 LEU 66 HB3 -0.89 0.08 -0.09 -0.04 1.64 0.70 2cv3A1 LEU 66 HG -0.38 0.06 0.03 -0.04 1.64 1.31 2cv3A1 LEU 66 HD13 -0.17 -0.02 -0.04 -0.04 0.93 0.66 2cv3A1 LEU 66 HD23 -0.44 0.00 -0.04 -0.04 0.89 0.36 2cv3A1 THR 67 H -0.20 0.13 0.22 -0.55 8.28 7.88 2cv3A1 THR 67 HA 0.01 0.17 0.74 -0.75 4.39 4.55 2cv3A1 THR 67 HB -0.10 -0.10 0.25 -0.04 4.32 4.32 2cv3A1 THR 67 HG23 0.19 0.01 -0.12 -0.04 1.22 1.26 2cv3A1 PHE 68 H 0.29 0.21 0.17 -0.55 8.34 8.46 2cv3A1 PHE 68 HA 0.34 0.40 1.27 -0.75 4.62 5.87 2cv3A1 PHE 68 HB2 0.08 -0.03 0.01 -0.04 3.15 3.17 2cv3A1 PHE 68 HB3 0.07 0.02 -0.09 -0.04 3.06 3.03 2cv3A1 PHE 68 HD2 0.10 0.08 -0.21 -0.04 7.28 7.20 2cv3A1 PHE 68 HE2 0.02 0.03 -0.16 -0.04 7.38 7.22 2cv3A1 PHE 68 HZ -0.03 0.09 0.01 -0.04 7.32 7.35 2cv3A1 ARG 69 H 0.22 0.68 0.38 -0.55 8.46 9.19 2cv3A1 ARG 69 HA -0.10 0.11 0.79 -0.75 4.34 4.39 2cv3A1 ARG 69 HB2 -0.49 -0.00 -0.08 -0.04 1.90 1.29 2cv3A1 ARG 69 HB3 -1.11 -0.01 -0.17 -0.04 1.80 0.46 2cv3A1 ARG 69 HG2 -1.02 -0.02 -0.18 -0.04 1.67 0.40 2cv3A1 ARG 69 HG3 -0.38 -0.01 -0.37 -0.04 1.67 0.87 2cv3A1 ARG 69 HD2 -0.59 -0.01 -0.18 -0.04 3.22 2.40 2cv3A1 ARG 69 HD3 -2.30 0.00 -0.18 -0.04 3.22 0.70 2cv3A1 VAL 70 H -0.10 0.81 0.33 -0.55 8.24 8.74 2cv3A1 VAL 70 HA -0.03 0.20 0.92 -0.75 4.13 4.46 2cv3A1 VAL 70 HB -0.05 0.06 0.04 -0.04 2.12 2.13 2cv3A1 VAL 70 HG13 -0.02 -0.02 -0.29 -0.04 0.97 0.60 2cv3A1 VAL 70 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 2cv3A1 VAL 71 H -0.05 0.58 0.29 -0.55 8.24 8.51 2cv3A1 VAL 71 HA -0.25 0.31 1.21 -0.75 4.13 4.64 2cv3A1 VAL 71 HB -0.16 -0.08 0.17 -0.04 2.12 2.01 2cv3A1 VAL 71 HG13 -0.49 0.02 -0.11 -0.04 0.97 0.34 2cv3A1 VAL 71 HG23 -0.05 0.00 -0.17 -0.04 0.95 0.69 2cv3A1 VAL 72 H -0.16 0.55 0.29 -0.55 8.24 8.36 2cv3A1 VAL 72 HA 0.05 0.23 0.97 -0.75 4.13 4.63 2cv3A1 VAL 72 HB 0.04 0.07 0.13 -0.04 2.12 2.31 2cv3A1 VAL 72 HG13 0.00 0.00 -0.12 -0.04 0.97 0.81 2cv3A1 VAL 72 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 2cv3A1 GLY 73 H 0.11 0.38 0.19 -0.55 8.43 8.56 2cv3A1 GLY 73 HA2 0.16 0.19 0.28 -0.51 4.01 4.13 2cv3A1 GLY 73 HA3 0.04 0.17 0.31 -0.51 4.01 4.02 2cv3A1 GLU 74 H 0.16 0.16 -0.34 -0.55 8.60 8.04 2cv3A1 GLU 74 HA 0.05 0.02 0.61 -0.75 4.29 4.21 2cv3A1 GLU 74 HB2 -0.10 0.00 -0.18 -0.04 2.09 1.77 2cv3A1 GLU 74 HB3 0.14 0.05 -0.07 -0.04 1.99 2.08 2cv3A1 GLU 74 HG2 -0.72 -0.01 -0.20 -0.04 2.34 1.37 2cv3A1 GLU 74 HG3 -0.09 -0.02 -0.53 -0.04 2.34 1.66 2cv3A1 HIS 75 H 0.21 0.02 0.13 -0.55 8.41 8.23 2cv3A1 HIS 75 HA 0.43 0.25 0.90 -0.75 4.63 5.45 2cv3A1 HIS 75 HB2 0.12 0.10 -0.07 -0.04 3.26 3.37 2cv3A1 HIS 75 HB3 0.10 -0.06 0.10 -0.04 3.20 3.29 2cv3A1 HIS 75 HD2 0.08 -0.01 -0.12 -0.04 6.97 6.87 2cv3A1 HIS 75 HE1 0.05 0.41 -0.07 -0.04 7.75 8.10 2cv3A1 ASN 76 H 0.18 0.10 0.18 -0.55 8.53 8.44 2cv3A1 ASN 76 HA 0.09 0.39 0.97 -0.75 4.76 5.47 2cv3A1 ASN 76 HB2 0.15 0.01 -0.01 -0.04 2.88 2.98 2cv3A1 ASN 76 HB3 0.08 0.04 0.11 -0.04 2.79 2.98 2cv3A1 ASN 76 HD21 0.05 0.01 -0.11 -0.04 7.03 6.94 2cv3A1 ASN 76 HD22 0.09 0.02 -0.09 -0.04 7.74 7.72 2cv3A1 LEU 77 H -0.06 0.77 0.26 -0.55 8.37 8.79 2cv3A1 LEU 77 HA -0.24 0.03 0.27 -0.75 4.35 3.66 2cv3A1 LEU 77 HB2 -0.15 0.04 0.13 -0.04 1.64 1.62 2cv3A1 LEU 77 HB3 -0.20 -0.04 0.05 -0.04 1.64 1.41 2cv3A1 LEU 77 HG -1.11 0.08 -0.04 -0.04 1.64 0.53 2cv3A1 LEU 77 HD13 -0.40 0.03 -0.00 -0.04 0.93 0.51 2cv3A1 LEU 77 HD23 -0.98 -0.03 -0.08 -0.04 0.89 -0.24 2cv3A1 ASN 78 H -0.01 0.04 -0.28 -0.55 8.53 7.73 2cv3A1 ASN 78 HA -0.01 0.24 0.85 -0.75 4.76 5.10 2cv3A1 ASN 78 HB2 0.01 -0.03 0.00 -0.04 2.88 2.83 2cv3A1 ASN 78 HB3 0.01 0.01 0.15 -0.04 2.79 2.91 2cv3A1 ASN 78 HD21 0.00 0.02 -0.05 -0.04 7.03 6.95 2cv3A1 ASN 78 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 2cv3A1 GLN 79 H 0.02 0.45 -0.24 -0.55 8.47 8.14 2cv3A1 GLN 79 HA 0.02 0.16 0.75 -0.75 4.36 4.54 2cv3A1 GLN 79 HB2 0.05 -0.09 -0.11 -0.04 2.15 1.96 2cv3A1 GLN 79 HB3 0.03 0.08 -0.10 -0.04 2.02 1.99 2cv3A1 GLN 79 HG2 0.02 0.11 0.04 -0.04 2.40 2.53 2cv3A1 GLN 79 HG3 0.03 -0.07 -0.35 -0.04 2.39 1.95 2cv3A1 GLN 79 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 2cv3A1 GLN 79 HE22 0.03 0.02 -0.04 -0.04 7.69 7.65 2cv3A1 ASN 80 H 0.02 0.17 0.11 -0.55 8.53 8.29 2cv3A1 ASN 80 HA 0.05 0.05 0.54 -0.75 4.76 4.64 2cv3A1 ASN 80 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 2cv3A1 ASN 80 HB3 0.02 0.04 0.18 -0.04 2.79 2.98 2cv3A1 ASN 80 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 2cv3A1 ASN 80 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2cv3A1 ASP 81 H 0.02 0.15 0.30 -0.55 8.40 8.34 2cv3A1 ASP 81 HA 0.01 0.21 0.71 -0.75 4.63 4.81 2cv3A1 ASP 81 HB2 -0.02 -0.05 0.19 -0.04 2.71 2.79 2cv3A1 ASP 81 HB3 -0.05 0.08 0.10 -0.04 2.70 2.78 2cv3A1 GLY 82 H -0.01 0.02 -0.02 -0.55 8.43 7.87 2cv3A1 GLY 82 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 2cv3A1 GLY 82 HA3 -0.04 0.16 0.41 -0.51 4.01 4.02 2cv3A1 THR 83 H -0.10 -0.16 -0.21 -0.55 8.28 7.26 2cv3A1 THR 83 HA -0.15 0.20 0.81 -0.75 4.39 4.50 2cv3A1 THR 83 HB -0.51 -0.07 0.11 -0.04 4.32 3.81 2cv3A1 THR 83 HG23 -0.90 0.03 -0.19 -0.04 1.22 0.12 2cv3A1 GLU 84 H -0.07 -0.24 0.10 -0.55 8.60 7.85 2cv3A1 GLU 84 HA -0.15 0.35 0.36 -0.75 4.29 4.09 2cv3A1 GLU 84 HB2 -0.20 -0.09 -0.00 -0.04 2.09 1.76 2cv3A1 GLU 84 HB3 -0.69 0.07 -0.07 -0.04 1.99 1.27 2cv3A1 GLU 84 HG2 -0.10 0.05 -0.01 -0.04 2.34 2.24 2cv3A1 GLU 84 HG3 -0.09 0.20 -0.04 -0.04 2.34 2.37 2cv3A1 GLN 85 H -0.27 0.56 0.28 -0.55 8.47 8.49 2cv3A1 GLN 85 HA -0.09 0.13 0.70 -0.75 4.36 4.34 2cv3A1 GLN 85 HB2 -0.09 -0.07 0.08 -0.04 2.15 2.04 2cv3A1 GLN 85 HB3 -0.05 0.02 0.01 -0.04 2.02 1.95 2cv3A1 GLN 85 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 2cv3A1 GLN 85 HG3 -0.04 0.10 -0.31 -0.04 2.39 2.10 2cv3A1 GLN 85 HE21 0.02 0.53 0.14 -0.04 6.97 7.62 2cv3A1 GLN 85 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 2cv3A1 TYR 86 H 0.09 0.19 0.12 -0.55 8.29 8.14 2cv3A1 TYR 86 HA -0.13 0.31 1.07 -0.75 4.56 5.04 2cv3A1 TYR 86 HB2 -0.14 -0.02 0.04 -0.04 3.06 2.91 2cv3A1 TYR 86 HB3 -0.26 0.02 -0.07 -0.04 2.98 2.62 2cv3A1 TYR 86 HD2 -0.17 0.02 -0.08 -0.04 7.15 6.88 2cv3A1 TYR 86 HE2 -0.09 0.02 -0.11 -0.04 6.85 6.63 2cv3A1 VAL 87 H -0.09 0.60 0.32 -0.55 8.24 8.53 2cv3A1 VAL 87 HA -0.04 0.14 1.02 -0.75 4.13 4.50 2cv3A1 VAL 87 HB -0.06 -0.01 -0.01 -0.04 2.12 2.00 2cv3A1 VAL 87 HG13 -0.05 0.10 0.02 -0.04 0.97 1.00 2cv3A1 VAL 87 HG23 -0.04 0.02 -0.48 -0.04 0.95 0.40 2cv3A1 GLY 88 H -0.04 0.12 0.18 -0.55 8.43 8.14 2cv3A1 GLY 88 HA2 -0.05 0.17 0.67 -0.51 4.01 4.30 2cv3A1 GLY 88 HA3 -0.01 0.08 0.37 -0.51 4.01 3.94 2cv3A1 VAL 89 H 0.06 0.40 0.20 -0.55 8.24 8.35 2cv3A1 VAL 89 HA -0.05 0.12 0.73 -0.75 4.13 4.17 2cv3A1 VAL 89 HB 0.13 0.02 0.10 -0.04 2.12 2.33 2cv3A1 VAL 89 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 2cv3A1 VAL 89 HG23 0.02 -0.01 -0.30 -0.04 0.95 0.62 2cv3A1 GLN 90 H -0.10 0.49 0.22 -0.55 8.47 8.53 2cv3A1 GLN 90 HA -0.01 0.10 0.69 -0.75 4.36 4.39 2cv3A1 GLN 90 HB2 -0.05 -0.06 0.00 -0.04 2.15 2.00 2cv3A1 GLN 90 HB3 -0.12 0.08 -0.13 -0.04 2.02 1.80 2cv3A1 GLN 90 HG2 -0.11 0.02 -0.35 -0.04 2.40 1.92 2cv3A1 GLN 90 HG3 -0.05 -0.05 -0.12 -0.04 2.39 2.14 2cv3A1 GLN 90 HE21 -0.07 0.02 -0.01 -0.04 6.97 6.88 2cv3A1 GLN 90 HE22 -0.06 -0.07 -0.01 -0.04 7.69 7.51 2cv3A1 LYS 91 H -0.11 0.36 0.16 -0.55 8.42 8.28 2cv3A1 LYS 91 HA 0.01 0.17 0.78 -0.75 4.32 4.53 2cv3A1 LYS 91 HB2 -0.05 0.05 -0.21 -0.04 1.87 1.62 2cv3A1 LYS 91 HB3 -0.10 -0.07 0.00 -0.04 1.79 1.59 2cv3A1 LYS 91 HG2 0.06 0.03 -0.18 -0.04 1.46 1.33 2cv3A1 LYS 91 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 2cv3A1 LYS 91 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 2cv3A1 LYS 91 HD3 0.12 -0.03 -0.12 -0.04 1.68 1.61 2cv3A1 LYS 91 HE2 0.10 0.01 -0.10 -0.04 2.99 2.96 2cv3A1 LYS 91 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.99 2cv3A1 ILE 92 H 0.06 0.27 0.15 -0.55 8.25 8.17 2cv3A1 ILE 92 HA 0.07 0.23 1.06 -0.75 4.18 4.79 2cv3A1 ILE 92 HB 0.07 0.04 0.08 -0.04 1.89 2.04 2cv3A1 ILE 92 HG12 -0.03 -0.02 -0.16 -0.04 1.49 1.25 2cv3A1 ILE 92 HG13 0.05 -0.09 -0.43 -0.04 1.21 0.70 2cv3A1 ILE 92 HG23 0.02 -0.00 -0.23 -0.04 0.93 0.68 2cv3A1 ILE 92 HD13 0.09 0.02 -0.08 -0.04 0.88 0.87 2cv3A1 VAL 93 H 0.19 0.73 0.25 -0.55 8.24 8.86 2cv3A1 VAL 93 HA 0.15 0.22 1.00 -0.75 4.13 4.74 2cv3A1 VAL 93 HB 0.16 -0.11 0.18 -0.04 2.12 2.31 2cv3A1 VAL 93 HG13 0.18 0.02 -0.12 -0.04 0.97 1.00 2cv3A1 VAL 93 HG23 0.20 0.02 -0.17 -0.04 0.95 0.96 2cv3A1 VAL 94 H 0.15 0.22 0.04 -0.55 8.24 8.11 2cv3A1 VAL 94 HA 0.09 0.04 0.75 -0.75 4.13 4.26 2cv3A1 VAL 94 HB 0.14 0.05 -0.01 -0.04 2.12 2.26 2cv3A1 VAL 94 HG13 0.00 0.03 0.02 -0.04 0.97 0.98 2cv3A1 VAL 94 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 2cv3A1 HIS 95 H -0.07 0.40 0.35 -0.55 8.41 8.55 2cv3A1 HIS 95 HA -0.33 0.08 0.41 -0.75 4.63 4.03 2cv3A1 HIS 95 HB2 -0.74 0.07 0.22 -0.04 3.26 2.77 2cv3A1 HIS 95 HB3 -0.09 0.02 0.26 -0.04 3.20 3.34 2cv3A1 HIS 95 HD2 -1.39 -0.01 0.00 -0.04 6.97 5.53 2cv3A1 HIS 95 HE1 -0.45 0.06 0.01 -0.04 7.75 7.33 2cv3A1 PRO 96 HA 0.11 0.14 0.46 -0.51 4.44 4.63 2cv3A1 PRO 96 HB2 -0.10 -0.02 0.00 -0.04 2.28 2.12 2cv3A1 PRO 96 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 2cv3A1 PRO 96 HG2 -0.05 0.00 0.08 -0.04 2.03 2.02 2cv3A1 PRO 96 HG3 0.05 0.09 0.11 -0.04 2.03 2.24 2cv3A1 PRO 96 HD2 -0.93 -0.00 0.22 -0.04 3.68 2.92 2cv3A1 PRO 96 HD3 0.09 0.24 0.22 -0.04 3.65 4.15 2cv3A1 TYR 97 H 0.70 0.01 -0.29 -0.55 8.29 8.16 2cv3A1 TYR 97 HA -0.12 0.23 0.78 -0.75 4.56 4.69 2cv3A1 TYR 97 HB2 -0.94 -0.08 0.03 -0.04 3.06 2.03 2cv3A1 TYR 97 HB3 -1.35 0.02 0.01 -0.04 2.98 1.62 2cv3A1 TYR 97 HD2 -0.35 0.06 -0.17 -0.04 7.15 6.64 2cv3A1 TYR 97 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 2cv3A1 TRP 98 H 0.39 0.38 -0.32 -0.55 7.97 7.87 2cv3A1 TRP 98 HA 0.10 0.07 0.33 -0.75 4.62 4.36 2cv3A1 TRP 98 HB2 0.06 0.11 0.21 -0.04 3.23 3.56 2cv3A1 TRP 98 HB3 0.06 0.19 0.12 -0.04 3.23 3.56 2cv3A1 TRP 98 HD1 0.05 0.07 -0.15 -0.04 7.22 7.15 2cv3A1 TRP 98 HE1 0.05 0.03 -0.18 -0.04 10.20 10.06 2cv3A1 TRP 98 HE3 0.07 0.23 -0.24 -0.04 7.59 7.61 2cv3A1 TRP 98 HZ2 0.09 0.04 -0.10 -0.04 7.44 7.42 2cv3A1 TRP 98 HZ3 0.04 0.05 -0.03 -0.04 7.13 7.16 2cv3A1 TRP 98 HH2 0.05 -0.02 -0.03 -0.04 7.19 7.15 2cv3A1 ASN 99 H -0.70 0.26 0.07 -0.55 8.53 7.61 2cv3A1 ASN 99 HA -0.47 0.17 0.80 -0.75 4.76 4.51 2cv3A1 ASN 99 HB2 -0.25 0.17 -0.04 -0.04 2.88 2.71 2cv3A1 ASN 99 HB3 -0.36 0.05 0.15 -0.04 2.79 2.60 2cv3A1 ASN 99 HD21 -0.16 0.01 -0.09 -0.04 7.03 6.75 2cv3A1 ASN 99 HD22 -0.17 0.07 -0.04 -0.04 7.74 7.56 2cv3A1 THR 100 H -0.58 0.28 0.02 -0.55 8.28 7.45 2cv3A1 THR 100 HA -0.64 0.03 0.20 -0.75 4.39 3.24 2cv3A1 THR 100 HB -0.09 0.02 -0.00 -0.04 4.32 4.20 2cv3A1 THR 100 HG23 0.18 0.00 -0.00 -0.04 1.22 1.36 2cv3A1 ASP 101 H -0.30 0.06 -0.44 -0.55 8.40 7.16 2cv3A1 ASP 101 HA -0.13 0.15 0.52 -0.75 4.63 4.42 2cv3A1 ASP 101 HB2 -0.15 -0.00 -0.02 -0.04 2.71 2.49 2cv3A1 ASP 101 HB3 -0.11 0.02 0.08 -0.04 2.70 2.65 2cv3A1 ASP 102 H -0.41 0.60 -0.45 -0.55 8.40 7.59 2cv3A1 ASP 102 HA -0.17 0.15 0.76 -0.75 4.63 4.62 2cv3A1 ASP 102 HB2 -0.15 0.07 -0.21 -0.04 2.71 2.37 2cv3A1 ASP 102 HB3 -0.19 0.02 0.12 -0.04 2.70 2.61 2cv3A1 VAL 103 H -0.17 0.23 -0.00 -0.55 8.24 7.74 2cv3A1 VAL 103 HA -0.00 0.12 0.43 -0.75 4.13 3.92 2cv3A1 VAL 103 HB 0.13 0.06 0.09 -0.04 2.12 2.35 2cv3A1 VAL 103 HG13 -0.33 0.02 -0.08 -0.04 0.97 0.53 2cv3A1 VAL 103 HG23 0.27 -0.01 -0.05 -0.04 0.95 1.12 2cv3A1 ALA 104 H -0.19 0.06 -0.33 -0.55 8.40 7.39 2cv3A1 ALA 104 HA -0.16 0.08 0.38 -0.75 4.34 3.88 2cv3A1 ALA 104 HB3 -0.17 0.05 0.05 -0.04 1.41 1.30 2cv3A1 ALA 105 H -0.06 0.36 -0.54 -0.55 8.40 7.61 2cv3A1 ALA 105 HA 0.01 0.09 0.52 -0.75 4.34 4.20 2cv3A1 ALA 105 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2cv3A1 GLY 106 H 0.10 0.38 -0.26 -0.55 8.43 8.11 2cv3A1 GLY 106 HA2 0.07 -0.01 0.23 -0.51 4.01 3.80 2cv3A1 GLY 106 HA3 -0.12 0.11 0.65 -0.51 4.01 4.14 2cv3A1 TYR 107 H -0.29 0.15 0.11 -0.55 8.29 7.72 2cv3A1 TYR 107 HA -0.23 0.02 0.28 -0.75 4.56 3.87 2cv3A1 TYR 107 HB2 0.20 0.25 -0.13 -0.04 3.06 3.34 2cv3A1 TYR 107 HB3 -0.14 -0.12 0.09 -0.04 2.98 2.77 2cv3A1 TYR 107 HD2 -0.54 0.05 -0.27 -0.04 7.15 6.35 2cv3A1 TYR 107 HE2 -0.03 0.04 -0.03 -0.04 6.85 6.78 2cv3A1 ASP 108 H 0.01 0.06 -0.33 -0.55 8.40 7.59 2cv3A1 ASP 108 HA -0.53 0.11 0.58 -0.75 4.63 4.04 2cv3A1 ASP 108 HB2 0.25 0.14 0.04 -0.04 2.71 3.10 2cv3A1 ASP 108 HB3 -0.02 0.00 0.21 -0.04 2.70 2.86 2cv3A1 ILE 109 H -0.36 0.59 0.24 -0.55 8.25 8.16 2cv3A1 ILE 109 HA -0.23 0.34 0.94 -0.75 4.18 4.48 2cv3A1 ILE 109 HB -0.46 0.00 -0.38 -0.04 1.89 1.02 2cv3A1 ILE 109 HG12 0.11 0.02 -0.12 -0.04 1.49 1.46 2cv3A1 ILE 109 HG13 -0.08 0.14 0.11 -0.04 1.21 1.35 2cv3A1 ILE 109 HG23 -0.85 -0.01 -0.17 -0.04 0.93 -0.15 2cv3A1 ILE 109 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 2cv3A1 ALA 110 H -0.04 0.67 0.26 -0.55 8.40 8.75 2cv3A1 ALA 110 HA 0.24 0.23 0.79 -0.75 4.34 4.84 2cv3A1 ALA 110 HB3 -0.08 -0.01 -0.29 -0.04 1.41 0.99 2cv3A1 LEU 111 H 0.27 0.66 0.30 -0.55 8.37 9.05 2cv3A1 LEU 111 HA 0.17 0.32 1.13 -0.75 4.35 5.22 2cv3A1 LEU 111 HB2 0.01 0.00 0.11 -0.04 1.64 1.72 2cv3A1 LEU 111 HB3 0.17 0.03 -0.03 -0.04 1.64 1.76 2cv3A1 LEU 111 HG -0.21 -0.04 -0.16 -0.04 1.64 1.18 2cv3A1 LEU 111 HD13 -0.73 -0.02 -0.05 -0.04 0.93 0.10 2cv3A1 LEU 111 HD23 0.06 0.03 -0.06 -0.04 0.89 0.88 2cv3A1 LEU 112 H 0.23 0.73 0.34 -0.55 8.37 9.13 2cv3A1 LEU 112 HA 0.05 0.27 1.03 -0.75 4.35 4.95 2cv3A1 LEU 112 HB2 -0.00 -0.11 0.04 -0.04 1.64 1.52 2cv3A1 LEU 112 HB3 -0.05 0.05 -0.07 -0.04 1.64 1.53 2cv3A1 LEU 112 HG -0.01 0.05 -0.22 -0.04 1.64 1.43 2cv3A1 LEU 112 HD13 -0.16 -0.00 -0.21 -0.04 0.93 0.52 2cv3A1 LEU 112 HD23 -0.08 0.00 -0.44 -0.04 0.89 0.33 2cv3A1 ARG 113 H -0.23 0.67 0.29 -0.55 8.46 8.64 2cv3A1 ARG 113 HA -1.33 0.24 0.91 -0.75 4.34 3.41 2cv3A1 ARG 113 HB2 -1.26 -0.02 0.06 -0.04 1.90 0.63 2cv3A1 ARG 113 HB3 -0.49 -0.14 0.17 -0.04 1.80 1.29 2cv3A1 ARG 113 HG2 -0.81 0.15 0.01 -0.04 1.67 0.98 2cv3A1 ARG 113 HG3 -1.93 -0.03 0.04 -0.04 1.67 -0.28 2cv3A1 ARG 113 HD2 -0.29 -0.06 -0.03 -0.04 3.22 2.80 2cv3A1 ARG 113 HD3 -0.29 -0.07 -0.08 -0.04 3.22 2.74 2cv3A1 LEU 114 H -0.41 0.54 0.13 -0.55 8.37 8.08 2cv3A1 LEU 114 HA -0.14 0.10 0.69 -0.75 4.35 4.25 2cv3A1 LEU 114 HB2 -0.14 0.10 0.05 -0.04 1.64 1.60 2cv3A1 LEU 114 HB3 -0.09 -0.02 0.05 -0.04 1.64 1.53 2cv3A1 LEU 114 HG -0.13 0.01 -0.43 -0.04 1.64 1.04 2cv3A1 LEU 114 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.77 2cv3A1 LEU 114 HD23 -0.07 -0.03 -0.28 -0.04 0.89 0.47 2cv3A1 ALA 115 H -0.08 0.62 0.21 -0.55 8.40 8.59 2cv3A1 ALA 115 HA -0.09 0.06 0.34 -0.75 4.34 3.90 2cv3A1 ALA 115 HB3 -0.04 -0.04 0.03 -0.04 1.41 1.32 2cv3A1 GLN 116 H -0.07 0.15 -0.14 -0.55 8.47 7.87 2cv3A1 GLN 116 HA -0.05 0.18 0.71 -0.75 4.36 4.44 2cv3A1 GLN 116 HB2 -0.03 -0.06 -0.06 -0.04 2.15 1.96 2cv3A1 GLN 116 HB3 -0.03 0.09 0.05 -0.04 2.02 2.09 2cv3A1 GLN 116 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.31 2cv3A1 GLN 116 HG3 -0.03 0.09 0.00 -0.04 2.39 2.42 2cv3A1 GLN 116 HE21 -0.02 -0.06 -0.09 -0.04 6.97 6.76 2cv3A1 GLN 116 HE22 -0.02 0.13 -0.12 -0.04 7.69 7.64 2cv3A1 SER 117 H -0.04 0.09 0.07 -0.55 8.46 8.04 2cv3A1 SER 117 HA -0.04 0.19 0.49 -0.75 4.49 4.38 2cv3A1 SER 117 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.91 2cv3A1 SER 117 HB3 -0.00 0.08 -0.06 -0.04 3.93 3.91 2cv3A1 VAL 118 H -0.01 0.59 0.27 -0.55 8.24 8.54 2cv3A1 VAL 118 HA -0.01 0.09 0.62 -0.75 4.13 4.07 2cv3A1 VAL 118 HB -0.01 -0.01 0.03 -0.04 2.12 2.10 2cv3A1 VAL 118 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.82 2cv3A1 VAL 118 HG23 0.01 0.05 -0.09 -0.04 0.95 0.89 2cv3A1 THR 119 H 0.00 0.14 0.11 -0.55 8.28 7.98 2cv3A1 THR 119 HA 0.01 0.09 0.73 -0.75 4.39 4.46 2cv3A1 THR 119 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 2cv3A1 THR 119 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2cv3A1 LEU 120 H 0.01 0.10 0.15 -0.55 8.37 8.08 2cv3A1 LEU 120 HA 0.03 0.18 0.62 -0.75 4.35 4.43 2cv3A1 LEU 120 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 2cv3A1 LEU 120 HB3 0.01 0.16 0.15 -0.04 1.64 1.92 2cv3A1 LEU 120 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 2cv3A1 LEU 120 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 2cv3A1 LEU 120 HD23 0.03 -0.03 -0.30 -0.04 0.89 0.56 2cv3A1 ASN 121 H 0.01 0.54 0.38 -0.55 8.53 8.92 2cv3A1 ASN 121 HA -0.02 0.10 0.50 -0.75 4.76 4.59 2cv3A1 ASN 121 HB2 0.03 -0.09 0.18 -0.04 2.88 2.96 2cv3A1 ASN 121 HB3 0.03 0.18 -0.11 -0.04 2.79 2.85 2cv3A1 ASN 121 HD21 0.11 0.10 -0.07 -0.04 7.03 7.14 2cv3A1 ASN 121 HD22 0.07 0.02 -0.14 -0.04 7.74 7.65 2cv3A1 SER 122 H -0.21 0.17 0.14 -0.55 8.46 8.01 2cv3A1 SER 122 HA -0.19 0.17 0.32 -0.75 4.49 4.04 2cv3A1 SER 122 HB2 -0.48 0.03 0.07 -0.04 3.95 3.52 2cv3A1 SER 122 HB3 -0.25 0.02 0.10 -0.04 3.93 3.75 2cv3A1 TYR 123 H -0.17 -0.00 -0.35 -0.55 8.29 7.22 2cv3A1 TYR 123 HA 0.01 0.22 0.76 -0.75 4.56 4.79 2cv3A1 TYR 123 HB2 0.01 0.06 -0.01 -0.04 3.06 3.07 2cv3A1 TYR 123 HB3 0.03 0.01 0.09 -0.04 2.98 3.06 2cv3A1 TYR 123 HD2 -0.01 0.11 -0.06 -0.04 7.15 7.15 2cv3A1 TYR 123 HE2 -0.03 -0.03 -0.08 -0.04 6.85 6.67 2cv3A1 VAL 124 H 0.03 0.17 -0.24 -0.55 8.24 7.65 2cv3A1 VAL 124 HA 0.08 0.41 1.02 -0.75 4.13 4.90 2cv3A1 VAL 124 HB 0.05 -0.09 0.26 -0.04 2.12 2.30 2cv3A1 VAL 124 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 2cv3A1 VAL 124 HG23 0.09 -0.04 -0.21 -0.04 0.95 0.75 2cv3A1 GLN 125 H 0.07 0.56 -0.11 -0.55 8.47 8.44 2cv3A1 GLN 125 HA 0.03 0.10 0.71 -0.75 4.36 4.44 2cv3A1 GLN 125 HB2 0.03 -0.07 -0.22 -0.04 2.15 1.85 2cv3A1 GLN 125 HB3 0.03 0.03 -0.02 -0.04 2.02 2.01 2cv3A1 GLN 125 HG2 -0.01 0.07 -0.55 -0.04 2.40 1.86 2cv3A1 GLN 125 HG3 -0.03 -0.00 -0.13 -0.04 2.39 2.19 2cv3A1 GLN 125 HE21 -0.01 -0.10 -0.07 -0.04 6.97 6.74 2cv3A1 GLN 125 HE22 -0.02 0.40 0.04 -0.04 7.69 8.06 2cv3A1 LEU 126 H 0.04 0.08 0.03 -0.55 8.37 7.98 2cv3A1 LEU 126 HA 0.07 0.18 0.41 -0.75 4.35 4.25 2cv3A1 LEU 126 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.57 2cv3A1 LEU 126 HB3 0.05 0.17 -0.08 -0.04 1.64 1.74 2cv3A1 LEU 126 HG 0.04 -0.05 -0.06 -0.04 1.64 1.52 2cv3A1 LEU 126 HD13 0.04 0.05 -0.06 -0.04 0.93 0.91 2cv3A1 LEU 126 HD23 0.06 -0.03 -0.54 -0.04 0.89 0.33 2cv3A1 GLY 127 H 0.08 0.78 0.38 -0.55 8.43 9.12 2cv3A1 GLY 127 HA2 0.13 0.02 0.53 -0.51 4.01 4.18 2cv3A1 GLY 127 HA3 0.11 -0.02 0.31 -0.51 4.01 3.90 2cv3A1 VAL 128 H 0.12 0.12 0.19 -0.55 8.24 8.12 2cv3A1 VAL 128 HA 0.05 0.14 0.77 -0.75 4.13 4.33 2cv3A1 VAL 128 HB 0.05 0.03 0.06 -0.04 2.12 2.22 2cv3A1 VAL 128 HG13 0.07 0.01 0.03 -0.04 0.97 1.03 2cv3A1 VAL 128 HG23 0.12 -0.05 0.14 -0.04 0.95 1.11 2cv3A1 LEU 129 H 0.02 0.15 0.17 -0.55 8.37 8.16 2cv3A1 LEU 129 HA -0.01 0.17 0.79 -0.75 4.35 4.55 2cv3A1 LEU 129 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.64 2cv3A1 LEU 129 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 2cv3A1 LEU 129 HG 0.01 0.07 -0.03 -0.04 1.64 1.66 2cv3A1 LEU 129 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2cv3A1 LEU 129 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.71 2cv3A1 PRO 130 HA -0.06 0.09 0.42 -0.51 4.44 4.38 2cv3A1 PRO 130 HB2 -0.25 0.10 0.01 -0.04 2.28 2.10 2cv3A1 PRO 130 HB3 -0.76 0.01 -0.01 -0.04 2.02 1.22 2cv3A1 PRO 130 HG2 -0.23 -0.05 -0.12 -0.04 2.03 1.59 2cv3A1 PRO 130 HG3 -0.75 -0.01 -0.03 -0.04 2.03 1.19 2cv3A1 PRO 130 HD2 -0.11 0.04 0.08 -0.04 3.68 3.65 2cv3A1 PRO 130 HD3 -0.20 0.30 0.00 -0.04 3.65 3.71 2cv3A1 ARG 131 H -0.02 0.09 0.12 -0.55 8.46 8.09 2cv3A1 ARG 131 HA -0.02 0.10 0.57 -0.75 4.34 4.24 2cv3A1 ARG 131 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 2cv3A1 ARG 131 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 2cv3A1 ARG 131 HG2 -0.01 0.17 -0.10 -0.04 1.67 1.70 2cv3A1 ARG 131 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.67 2cv3A1 ARG 131 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 2cv3A1 ARG 131 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2cv3A1 ALA 132 H -0.02 0.10 0.15 -0.55 8.40 8.09 2cv3A1 ALA 132 HA -0.02 0.10 0.46 -0.75 4.34 4.13 2cv3A1 ALA 132 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 2cv3A1 GLY 133 H -0.03 0.52 0.22 -0.55 8.43 8.60 2cv3A1 GLY 133 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.74 2cv3A1 GLY 133 HA3 -0.02 0.09 0.47 -0.51 4.01 4.04 2cv3A1 THR 134 H -0.01 0.38 -0.29 -0.55 8.28 7.81 2cv3A1 THR 134 HA 0.02 0.05 0.34 -0.75 4.39 4.04 2cv3A1 THR 134 HB 0.03 -0.05 0.07 -0.04 4.32 4.32 2cv3A1 THR 134 HG23 0.14 -0.02 -0.21 -0.04 1.22 1.09 2cv3A1 ILE 135 H 0.03 0.23 0.19 -0.55 8.25 8.15 2cv3A1 ILE 135 HA 0.04 0.12 0.82 -0.75 4.18 4.42 2cv3A1 ILE 135 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 2cv3A1 ILE 135 HG12 -0.01 0.19 -0.21 -0.04 1.49 1.42 2cv3A1 ILE 135 HG13 -0.02 -0.04 0.01 -0.04 1.21 1.11 2cv3A1 ILE 135 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 2cv3A1 ILE 135 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 2cv3A1 LEU 136 H 0.02 0.13 0.06 -0.55 8.37 8.03 2cv3A1 LEU 136 HA -0.01 0.09 0.60 -0.75 4.35 4.26 2cv3A1 LEU 136 HB2 -0.06 -0.04 0.04 -0.04 1.64 1.54 2cv3A1 LEU 136 HB3 -0.08 0.09 -0.00 -0.04 1.64 1.61 2cv3A1 LEU 136 HG -0.07 -0.03 -0.08 -0.04 1.64 1.42 2cv3A1 LEU 136 HD13 -0.45 0.01 -0.10 -0.04 0.93 0.35 2cv3A1 LEU 136 HD23 -0.13 0.02 -0.08 -0.04 0.89 0.65 2cv3A1 ALA 137 H -0.02 0.10 0.17 -0.55 8.40 8.10 2cv3A1 ALA 137 HA -0.01 0.01 0.38 -0.75 4.34 3.97 2cv3A1 ALA 137 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2cv3A1 ASN 138 H -0.01 0.06 0.17 -0.55 8.53 8.20 2cv3A1 ASN 138 HA -0.02 -0.05 0.39 -0.75 4.76 4.32 2cv3A1 ASN 138 HB2 -0.02 -0.07 0.19 -0.04 2.88 2.94 2cv3A1 ASN 138 HB3 -0.01 0.06 0.07 -0.04 2.79 2.86 2cv3A1 ASN 138 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.02 2cv3A1 ASN 138 HD22 -0.01 0.02 -0.10 -0.04 7.74 7.61 2cv3A1 ASN 139 H -0.03 0.42 0.16 -0.55 8.53 8.53 2cv3A1 ASN 139 HA -0.03 0.13 0.33 -0.75 4.76 4.44 2cv3A1 ASN 139 HB2 -0.00 -0.11 -0.20 -0.04 2.88 2.53 2cv3A1 ASN 139 HB3 0.00 0.10 0.15 -0.04 2.79 3.00 2cv3A1 ASN 139 HD21 0.05 -0.01 0.04 -0.04 7.03 7.06 2cv3A1 ASN 139 HD22 0.03 0.00 0.06 -0.04 7.74 7.79 2cv3A1 SER 140 H -0.05 0.10 -0.18 -0.55 8.46 7.79 2cv3A1 SER 140 HA -0.02 0.14 0.54 -0.75 4.49 4.40 2cv3A1 SER 140 HB2 -0.08 -0.11 0.04 -0.04 3.95 3.75 2cv3A1 SER 140 HB3 -0.08 0.06 -0.02 -0.04 3.93 3.86 2cv3A1 PRO 141 HA 0.02 0.04 0.57 -0.51 4.44 4.56 2cv3A1 PRO 141 HB2 0.27 0.00 0.06 -0.04 2.28 2.56 2cv3A1 PRO 141 HB3 0.22 0.06 0.13 -0.04 2.02 2.39 2cv3A1 PRO 141 HG2 0.04 -0.01 0.28 -0.04 2.03 2.30 2cv3A1 PRO 141 HG3 0.05 0.03 0.15 -0.04 2.03 2.22 2cv3A1 PRO 141 HD2 -0.01 0.07 0.28 -0.04 3.68 3.98 2cv3A1 PRO 141 HD3 0.04 0.21 0.27 -0.04 3.65 4.13 2cv3A1 CYS 142 H -0.28 0.22 0.15 -0.55 8.50 8.05 2cv3A1 CYS 142 HA 0.18 0.17 0.93 -0.75 4.58 5.11 2cv3A1 CYS 142 HB2 -0.21 0.22 -0.09 -0.04 2.97 2.85 2cv3A1 CYS 142 HB3 -0.10 -0.02 -0.17 -0.04 2.97 2.64 2cv3A1 TYR 143 H 0.15 0.74 0.35 -0.55 8.29 8.98 2cv3A1 TYR 143 HA -0.02 0.23 1.13 -0.75 4.56 5.14 2cv3A1 TYR 143 HB2 -0.23 -0.02 0.05 -0.04 3.06 2.81 2cv3A1 TYR 143 HB3 -0.31 0.06 -0.16 -0.04 2.98 2.54 2cv3A1 TYR 143 HD2 0.24 -0.02 -0.31 -0.04 7.15 7.02 2cv3A1 TYR 143 HE2 0.25 -0.01 -0.13 -0.04 6.85 6.92 2cv3A1 ILE 144 H -0.03 0.53 0.28 -0.55 8.25 8.48 2cv3A1 ILE 144 HA -0.12 0.22 0.94 -0.75 4.18 4.46 2cv3A1 ILE 144 HB 0.09 -0.06 -0.02 -0.04 1.89 1.86 2cv3A1 ILE 144 HG12 0.01 0.09 -0.23 -0.04 1.49 1.31 2cv3A1 ILE 144 HG13 0.11 0.13 0.04 -0.04 1.21 1.44 2cv3A1 ILE 144 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 2cv3A1 ILE 144 HD13 0.14 -0.03 -0.13 -0.04 0.88 0.81 2cv3A1 THR 145 H -0.17 0.42 0.29 -0.55 8.28 8.27 2cv3A1 THR 145 HA -0.25 0.38 1.08 -0.75 4.39 4.84 2cv3A1 THR 145 HB -0.41 0.02 0.09 -0.04 4.32 3.97 2cv3A1 THR 145 HG23 -1.42 -0.02 -0.18 -0.04 1.22 -0.45 2cv3A1 GLY 146 H -0.33 0.55 0.35 -0.55 8.43 8.46 2cv3A1 GLY 146 HA2 -0.27 0.04 0.37 -0.51 4.01 3.65 2cv3A1 GLY 146 HA3 -0.05 0.06 0.65 -0.51 4.01 4.15 2cv3A1 TRP 147 H 0.29 0.21 0.08 -0.55 7.97 8.00 2cv3A1 TRP 147 HA -0.09 0.20 0.71 -0.75 4.62 4.68 2cv3A1 TRP 147 HB2 -0.69 0.00 -0.03 -0.04 3.23 2.48 2cv3A1 TRP 147 HB3 -0.31 0.10 0.07 -0.04 3.23 3.05 2cv3A1 TRP 147 HD1 -0.13 0.06 -0.67 -0.04 7.22 6.44 2cv3A1 TRP 147 HE1 -0.15 0.39 -0.10 -0.04 10.20 10.30 2cv3A1 TRP 147 HE3 0.01 0.02 -0.02 -0.04 7.59 7.56 2cv3A1 TRP 147 HZ2 0.01 0.08 -0.48 -0.04 7.44 7.01 2cv3A1 TRP 147 HZ3 0.10 0.19 -0.38 -0.04 7.13 7.00 2cv3A1 TRP 147 HH2 0.06 0.09 -0.23 -0.04 7.19 7.08 2cv3A1 GLY 148 H 0.12 -0.05 -0.38 -0.55 8.43 7.57 2cv3A1 GLY 148 HA2 0.17 0.08 0.22 -0.51 4.01 3.98 2cv3A1 GLY 148 HA3 0.12 -0.06 -0.11 -0.51 4.01 3.45 2cv3A1 LEU 149 H 0.10 0.39 -0.13 -0.55 8.37 8.18 2cv3A1 LEU 149 HA 0.07 0.19 -0.10 -0.75 4.35 3.75 2cv3A1 LEU 149 HB2 0.06 -0.15 -0.18 -0.04 1.64 1.33 2cv3A1 LEU 149 HB3 0.05 -0.04 -0.15 -0.04 1.64 1.46 2cv3A1 LEU 149 HG 0.08 -0.01 0.04 -0.04 1.64 1.71 2cv3A1 LEU 149 HD13 0.05 -0.05 -0.01 -0.04 0.93 0.88 2cv3A1 LEU 149 HD23 0.08 0.03 -0.31 -0.04 0.89 0.65 2cv3A1 THR 150 H 0.05 0.35 0.17 -0.55 8.28 8.30 2cv3A1 THR 150 HA 0.03 0.50 0.45 -0.75 4.39 4.62 2cv3A1 THR 150 HB 0.03 -0.08 0.15 -0.04 4.32 4.38 2cv3A1 THR 150 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 2cv3A1 ARG 151 H 0.04 0.11 -0.10 -0.55 8.46 7.96 2cv3A1 ARG 151 HA 0.03 0.14 0.50 -0.75 4.34 4.26 2cv3A1 ARG 151 HB2 0.03 -0.10 -0.08 -0.04 1.90 1.71 2cv3A1 ARG 151 HB3 0.02 0.17 -0.06 -0.04 1.80 1.89 2cv3A1 ARG 151 HG2 0.02 0.01 0.16 -0.04 1.67 1.82 2cv3A1 ARG 151 HG3 0.02 0.07 -0.11 -0.04 1.67 1.61 2cv3A1 ARG 151 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 2cv3A1 ARG 151 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 2cv3A1 THR 152 H 0.02 0.18 0.10 -0.55 8.28 8.03 2cv3A1 THR 152 HA 0.04 -0.03 0.41 -0.75 4.39 4.05 2cv3A1 THR 152 HB 0.02 0.11 0.13 -0.04 4.32 4.54 2cv3A1 THR 152 HG23 0.02 0.05 -0.04 -0.04 1.22 1.22 2cv3A1 ASN 153 H 0.04 0.06 0.19 -0.55 8.53 8.27 2cv3A1 ASN 153 HA 0.03 0.01 0.33 -0.75 4.76 4.39 2cv3A1 ASN 153 HB2 0.02 0.19 -0.04 -0.04 2.88 3.01 2cv3A1 ASN 153 HB3 0.02 0.01 0.21 -0.04 2.79 2.99 2cv3A1 ASN 153 HD21 0.02 0.03 -0.00 -0.04 7.03 7.04 2cv3A1 ASN 153 HD22 0.03 0.02 0.07 -0.04 7.74 7.82 2cv3A1 GLY 154 H 0.04 0.23 -0.37 -0.55 8.43 7.79 2cv3A1 GLY 154 HA2 0.03 0.18 0.58 -0.51 4.01 4.30 2cv3A1 GLY 154 HA3 0.04 -0.09 0.23 -0.51 4.01 3.68 2cv3A1 GLN 155 H 0.04 0.13 0.16 -0.55 8.47 8.26 2cv3A1 GLN 155 HA 0.05 0.20 0.95 -0.75 4.36 4.81 2cv3A1 GLN 155 HB2 0.04 0.04 0.08 -0.04 2.15 2.28 2cv3A1 GLN 155 HB3 0.04 0.00 -0.08 -0.04 2.02 1.94 2cv3A1 GLN 155 HG2 0.04 -0.12 0.06 -0.04 2.40 2.34 2cv3A1 GLN 155 HG3 0.04 0.16 -0.17 -0.04 2.39 2.38 2cv3A1 GLN 155 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 2cv3A1 GLN 155 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.65 2cv3A1 LEU 156 H 0.07 0.09 0.10 -0.55 8.37 8.08 2cv3A1 LEU 156 HA 0.09 0.08 0.18 -0.75 4.35 3.95 2cv3A1 LEU 156 HB2 0.07 -0.12 0.02 -0.04 1.64 1.56 2cv3A1 LEU 156 HB3 0.08 0.28 0.03 -0.04 1.64 1.99 2cv3A1 LEU 156 HG 0.12 -0.10 0.05 -0.04 1.64 1.67 2cv3A1 LEU 156 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 2cv3A1 LEU 156 HD23 0.20 0.00 -0.05 -0.04 0.89 0.99 2cv3A1 ALA 157 H 0.11 0.60 0.05 -0.55 8.40 8.62 2cv3A1 ALA 157 HA 0.07 -0.01 0.49 -0.75 4.34 4.13 2cv3A1 ALA 157 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 2cv3A1 GLN 158 H 0.07 0.08 0.17 -0.55 8.47 8.24 2cv3A1 GLN 158 HA 0.07 0.13 0.70 -0.75 4.36 4.51 2cv3A1 GLN 158 HB2 0.05 -0.00 0.15 -0.04 2.15 2.31 2cv3A1 GLN 158 HB3 0.05 -0.09 0.02 -0.04 2.02 1.96 2cv3A1 GLN 158 HG2 0.03 0.02 -0.01 -0.04 2.40 2.40 2cv3A1 GLN 158 HG3 0.04 0.06 -0.00 -0.04 2.39 2.45 2cv3A1 GLN 158 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2cv3A1 GLN 158 HE22 0.04 -0.00 0.02 -0.04 7.69 7.70 2cv3A1 THR 159 H 0.07 0.06 0.06 -0.55 8.28 7.93 2cv3A1 THR 159 HA 0.06 0.36 1.06 -0.75 4.39 5.12 2cv3A1 THR 159 HB -0.32 0.08 0.02 -0.04 4.32 4.05 2cv3A1 THR 159 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.08 2cv3A1 LEU 160 H -0.35 0.36 0.21 -0.55 8.37 8.05 2cv3A1 LEU 160 HA -1.24 0.04 0.29 -0.75 4.35 2.70 2cv3A1 LEU 160 HB2 -0.67 0.08 0.11 -0.04 1.64 1.12 2cv3A1 LEU 160 HB3 -0.16 -0.05 0.12 -0.04 1.64 1.50 2cv3A1 LEU 160 HG -0.35 0.04 -0.20 -0.04 1.64 1.09 2cv3A1 LEU 160 HD13 -1.45 0.00 -0.08 -0.04 0.93 -0.63 2cv3A1 LEU 160 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 2cv3A1 GLN 161 H -0.40 0.51 0.36 -0.55 8.47 8.39 2cv3A1 GLN 161 HA -0.06 0.16 0.98 -0.75 4.36 4.69 2cv3A1 GLN 161 HB2 -0.09 0.10 0.03 -0.04 2.15 2.15 2cv3A1 GLN 161 HB3 -0.03 -0.09 -0.03 -0.04 2.02 1.84 2cv3A1 GLN 161 HG2 -0.10 0.20 -0.02 -0.04 2.40 2.44 2cv3A1 GLN 161 HG3 -0.02 0.08 -0.03 -0.04 2.39 2.37 2cv3A1 GLN 161 HE21 0.01 -0.12 -0.15 -0.04 6.97 6.67 2cv3A1 GLN 161 HE22 -0.03 0.19 -0.22 -0.04 7.69 7.59 2cv3A1 GLN 162 H 0.02 0.55 0.40 -0.55 8.47 8.90 2cv3A1 GLN 162 HA -0.08 0.39 1.07 -0.75 4.36 4.98 2cv3A1 GLN 162 HB2 0.09 -0.02 -0.02 -0.04 2.15 2.16 2cv3A1 GLN 162 HB3 0.04 -0.03 -0.16 -0.04 2.02 1.83 2cv3A1 GLN 162 HG2 0.13 0.15 -0.11 -0.04 2.40 2.52 2cv3A1 GLN 162 HG3 0.19 -0.05 -0.21 -0.04 2.39 2.28 2cv3A1 GLN 162 HE21 -0.14 -0.02 -0.09 -0.04 6.97 6.68 2cv3A1 GLN 162 HE22 0.12 -0.01 -0.14 -0.04 7.69 7.61 2cv3A1 ALA 163 H 0.11 0.53 0.26 -0.55 8.40 8.75 2cv3A1 ALA 163 HA 0.17 0.10 0.69 -0.75 4.34 4.54 2cv3A1 ALA 163 HB3 0.05 0.02 -0.18 -0.04 1.41 1.26 2cv3A1 TYR 164 H 0.16 0.17 0.13 -0.55 8.29 8.21 2cv3A1 TYR 164 HA -0.90 0.16 0.68 -0.75 4.56 3.75 2cv3A1 TYR 164 HB2 -0.27 -0.01 0.12 -0.04 3.06 2.86 2cv3A1 TYR 164 HB3 -0.11 -0.00 0.19 -0.04 2.98 3.01 2cv3A1 TYR 164 HD2 -0.54 0.01 -0.01 -0.04 7.15 6.57 2cv3A1 TYR 164 HE2 -0.06 -0.04 -0.01 -0.04 6.85 6.70 2cv3A1 LEU 165 H -0.55 0.71 0.25 -0.55 8.37 8.23 2cv3A1 LEU 165 HA -0.26 0.13 0.74 -0.75 4.35 4.20 2cv3A1 LEU 165 HB2 -0.15 -0.00 -0.10 -0.04 1.64 1.34 2cv3A1 LEU 165 HB3 -0.14 -0.06 -0.12 -0.04 1.64 1.28 2cv3A1 LEU 165 HG 0.02 0.01 -0.43 -0.04 1.64 1.20 2cv3A1 LEU 165 HD13 -0.02 0.03 -0.32 -0.04 0.93 0.58 2cv3A1 LEU 165 HD23 0.15 -0.04 -0.16 -0.04 0.89 0.80 2cv3A1 PRO 166 HA -0.31 0.27 0.60 -0.51 4.44 4.49 2cv3A1 PRO 166 HB2 -0.10 0.03 -0.01 -0.04 2.28 2.15 2cv3A1 PRO 166 HB3 -0.25 0.03 -0.00 -0.04 2.02 1.76 2cv3A1 PRO 166 HG2 -0.10 0.01 0.09 -0.04 2.03 1.99 2cv3A1 PRO 166 HG3 -0.08 0.06 0.05 -0.04 2.03 2.01 2cv3A1 PRO 166 HD2 -0.25 0.05 0.17 -0.04 3.68 3.60 2cv3A1 PRO 166 HD3 -0.81 0.13 -0.04 -0.04 3.65 2.90 2cv3A1 THR 167 H -0.12 0.42 0.23 -0.55 8.28 8.26 2cv3A1 THR 167 HA -0.07 0.21 0.60 -0.75 4.39 4.38 2cv3A1 THR 167 HB -0.04 0.03 0.03 -0.04 4.32 4.30 2cv3A1 THR 167 HG23 -0.12 0.03 -0.03 -0.04 1.22 1.06 2cv3A1 VAL 168 H -0.00 0.73 0.18 -0.55 8.24 8.60 2cv3A1 VAL 168 HA -0.04 0.04 0.79 -0.75 4.13 4.17 2cv3A1 VAL 168 HB 0.05 -0.03 0.01 -0.04 2.12 2.11 2cv3A1 VAL 168 HG13 -0.19 0.01 -0.13 -0.04 0.97 0.62 2cv3A1 VAL 168 HG23 0.09 0.02 -0.17 -0.04 0.95 0.84 2cv3A1 ASP 169 H -0.04 0.06 0.12 -0.55 8.40 7.99 2cv3A1 ASP 169 HA 0.02 0.19 0.23 -0.75 4.63 4.32 2cv3A1 ASP 169 HB2 0.03 0.03 0.17 -0.04 2.71 2.90 2cv3A1 ASP 169 HB3 -0.00 0.06 0.11 -0.04 2.70 2.82 2cv3A1 TYR 170 H 0.15 0.21 0.19 -0.55 8.29 8.28 2cv3A1 TYR 170 HA -0.01 0.14 0.34 -0.75 4.56 4.27 2cv3A1 TYR 170 HB2 -0.01 0.10 0.14 -0.04 3.06 3.25 2cv3A1 TYR 170 HB3 -0.01 -0.04 0.12 -0.04 2.98 3.01 2cv3A1 TYR 170 HD2 -0.00 0.02 -0.24 -0.04 7.15 6.88 2cv3A1 TYR 170 HE2 0.01 0.07 -0.23 -0.04 6.85 6.66 2cv3A1 ALA 171 H 0.08 0.05 -0.17 -0.55 8.40 7.82 2cv3A1 ALA 171 HA -0.07 0.12 0.34 -0.75 4.34 3.98 2cv3A1 ALA 171 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 2cv3A1 ILE 172 H -0.12 0.07 -0.29 -0.55 8.25 7.35 2cv3A1 ILE 172 HA -0.22 0.11 0.59 -0.75 4.18 3.91 2cv3A1 ILE 172 HB -0.25 0.00 0.03 -0.04 1.89 1.64 2cv3A1 ILE 172 HG12 -0.13 0.05 -0.02 -0.04 1.49 1.35 2cv3A1 ILE 172 HG13 -0.10 -0.12 -0.02 -0.04 1.21 0.92 2cv3A1 ILE 172 HG23 -0.75 0.02 -0.12 -0.04 0.93 0.04 2cv3A1 ILE 172 HD13 -0.08 -0.01 0.02 -0.04 0.88 0.77 2cv3A1 CYS 173 H -0.19 0.71 -0.07 -0.55 8.50 8.40 2cv3A1 CYS 173 HA -0.09 0.01 0.32 -0.75 4.58 4.07 2cv3A1 CYS 173 HB2 -0.02 0.18 -0.04 -0.04 2.97 3.06 2cv3A1 CYS 173 HB3 -0.06 0.01 -0.07 -0.04 2.97 2.81 2cv3A1 SER 174 H -0.34 0.58 -0.31 -0.55 8.46 7.84 2cv3A1 SER 174 HA -0.04 0.20 0.67 -0.75 4.49 4.57 2cv3A1 SER 174 HB2 -0.26 0.05 0.08 -0.04 3.95 3.78 2cv3A1 SER 174 HB3 -0.99 -0.07 -0.00 -0.04 3.93 2.83 2cv3A1 SER 175 H -0.07 0.43 -0.45 -0.55 8.46 7.82 2cv3A1 SER 175 HA -0.01 0.07 0.42 -0.75 4.49 4.21 2cv3A1 SER 175 HB2 0.02 -0.11 0.13 -0.04 3.95 3.95 2cv3A1 SER 175 HB3 -0.05 0.14 0.17 -0.04 3.93 4.15 2cv3A1 SER 176 H 0.03 0.13 0.16 -0.55 8.46 8.23 2cv3A1 SER 176 HA 0.04 0.09 0.25 -0.75 4.49 4.11 2cv3A1 SER 176 HB2 0.01 0.05 0.05 -0.04 3.95 4.01 2cv3A1 SER 176 HB3 0.02 0.00 0.13 -0.04 3.93 4.04 2cv3A1 SER 177 H 0.07 0.01 -0.20 -0.55 8.46 7.79 2cv3A1 SER 177 HA -0.05 0.13 0.57 -0.75 4.49 4.38 2cv3A1 SER 177 HB2 -0.08 0.03 0.11 -0.04 3.95 3.98 2cv3A1 SER 177 HB3 0.01 -0.08 0.07 -0.04 3.93 3.89 2cv3A1 TYR 178 H 0.20 0.19 -0.44 -0.55 8.29 7.68 2cv3A1 TYR 178 HA -0.17 0.51 0.99 -0.75 4.56 5.13 2cv3A1 TYR 178 HB2 0.01 0.07 0.21 -0.04 3.06 3.31 2cv3A1 TYR 178 HB3 0.07 -0.07 0.29 -0.04 2.98 3.23 2cv3A1 TYR 178 HD2 0.02 -0.09 -0.10 -0.04 7.15 6.95 2cv3A1 TYR 178 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.73 2cv3A1 TRP 179 H 0.40 0.53 0.28 -0.55 7.97 8.64 2cv3A1 TRP 179 HA 0.07 0.16 0.80 -0.75 4.62 4.90 2cv3A1 TRP 179 HB2 0.07 0.20 0.09 -0.04 3.23 3.56 2cv3A1 TRP 179 HB3 0.11 -0.20 0.02 -0.04 3.23 3.11 2cv3A1 TRP 179 HD1 0.11 -0.03 -0.04 -0.04 7.22 7.21 2cv3A1 TRP 179 HE1 0.02 0.36 -0.18 -0.04 10.20 10.35 2cv3A1 TRP 179 HE3 0.14 -0.05 0.02 -0.04 7.59 7.66 2cv3A1 TRP 179 HZ2 0.06 0.02 -0.16 -0.04 7.44 7.32 2cv3A1 TRP 179 HZ3 0.12 -0.05 -0.07 -0.04 7.13 7.09 2cv3A1 TRP 179 HH2 0.24 0.12 -0.83 -0.04 7.19 6.68 2cv3A1 GLY 180 H 0.16 0.37 -0.28 -0.55 8.43 8.12 2cv3A1 GLY 180 HA2 0.07 0.25 0.00 -0.51 4.01 3.82 2cv3A1 GLY 180 HA3 0.10 -0.08 0.26 -0.51 4.01 3.77 2cv3A1 SER 181 H 0.09 0.08 0.20 -0.55 8.46 8.28 2cv3A1 SER 181 HA 0.08 0.11 0.46 -0.75 4.49 4.39 2cv3A1 SER 181 HB2 0.06 -0.05 0.15 -0.04 3.95 4.07 2cv3A1 SER 181 HB3 0.06 0.01 -0.01 -0.04 3.93 3.95 2cv3A1 THR 182 H 0.19 0.40 -0.15 -0.55 8.28 8.18 2cv3A1 THR 182 HA 0.07 -0.01 0.32 -0.75 4.39 4.02 2cv3A1 THR 182 HB 0.50 0.14 0.09 -0.04 4.32 5.01 2cv3A1 THR 182 HG23 0.03 -0.04 -0.08 -0.04 1.22 1.08 2cv3A1 VAL 183 H 0.18 0.21 -0.37 -0.55 8.24 7.71 2cv3A1 VAL 183 HA 0.04 0.00 0.45 -0.75 4.13 3.86 2cv3A1 VAL 183 HB -0.03 -0.03 -0.10 -0.04 2.12 1.92 2cv3A1 VAL 183 HG13 0.04 0.02 -0.32 -0.04 0.97 0.66 2cv3A1 VAL 183 HG23 0.07 -0.03 -0.20 -0.04 0.95 0.75 2cv3A1 LYS 184 H 0.08 0.08 0.14 -0.55 8.42 8.16 2cv3A1 LYS 184 HA 0.16 0.26 0.80 -0.75 4.32 4.78 2cv3A1 LYS 184 HB2 0.00 -0.14 -0.03 -0.04 1.87 1.66 2cv3A1 LYS 184 HB3 -0.01 -0.09 0.12 -0.04 1.79 1.77 2cv3A1 LYS 184 HG2 0.05 0.17 -0.11 -0.04 1.46 1.53 2cv3A1 LYS 184 HG3 0.01 0.04 -0.08 -0.04 1.46 1.38 2cv3A1 LYS 184 HD2 0.05 -0.16 0.01 -0.04 1.69 1.55 2cv3A1 LYS 184 HD3 0.09 0.27 -0.47 -0.04 1.68 1.53 2cv3A1 LYS 184 HE2 0.02 -0.11 0.01 -0.04 2.99 2.87 2cv3A1 LYS 184 HE3 0.04 -0.09 -0.02 -0.04 2.99 2.87 2cv3A1 ASN 185 H -0.12 0.22 0.15 -0.55 8.53 8.23 2cv3A1 ASN 185 HA -0.14 0.13 0.51 -0.75 4.76 4.50 2cv3A1 ASN 185 HB2 -0.57 0.03 0.13 -0.04 2.88 2.43 2cv3A1 ASN 185 HB3 -0.21 0.02 0.07 -0.04 2.79 2.63 2cv3A1 ASN 185 HD21 -0.16 -0.02 0.08 -0.04 7.03 6.89 2cv3A1 ASN 185 HD22 -0.45 -0.02 0.10 -0.04 7.74 7.32 2cv3A1 SER 186 H -0.07 0.05 -0.35 -0.55 8.46 7.55 2cv3A1 SER 186 HA -0.09 0.13 0.62 -0.75 4.49 4.40 2cv3A1 SER 186 HB2 -0.13 -0.04 0.19 -0.04 3.95 3.93 2cv3A1 SER 186 HB3 -0.17 0.03 0.10 -0.04 3.93 3.85 2cv3A1 MET 187 H 0.01 0.39 -0.49 -0.55 8.47 7.83 2cv3A1 MET 187 HA 0.04 0.03 1.20 -0.75 4.52 5.04 2cv3A1 MET 187 HB2 -0.00 0.05 0.00 -0.04 2.15 2.16 2cv3A1 MET 187 HB3 -0.06 0.10 0.09 -0.04 2.03 2.13 2cv3A1 MET 187 HG2 0.01 -0.02 -0.14 -0.04 2.63 2.44 2cv3A1 MET 187 HG3 0.02 -0.17 -0.39 -0.04 2.56 1.97 2cv3A1 MET 187 HE3 0.09 0.09 -0.10 -0.04 2.10 2.14 2cv3A1 VAL 188 H 0.07 0.67 0.22 -0.55 8.24 8.65 2cv3A1 VAL 188 HA 0.04 0.18 0.95 -0.75 4.13 4.54 2cv3A1 VAL 188 HB 0.02 -0.06 -0.07 -0.04 2.12 1.98 2cv3A1 VAL 188 HG13 -0.06 0.01 -0.19 -0.04 0.97 0.69 2cv3A1 VAL 188 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.80 2cv3A1 CYS 189 H 0.04 0.21 0.14 -0.55 8.50 8.34 2cv3A1 CYS 189 HA 0.07 0.27 0.93 -0.75 4.58 5.09 2cv3A1 CYS 189 HB2 0.06 0.14 0.16 -0.04 2.97 3.28 2cv3A1 CYS 189 HB3 0.14 0.03 -0.05 -0.04 2.97 3.04 2cv3A1 ALA 190 H 0.21 0.70 0.13 -0.55 8.40 8.90 2cv3A1 ALA 190 HA 0.01 0.13 0.57 -0.75 4.34 4.30 2cv3A1 ALA 190 HB3 -0.06 0.03 -0.29 -0.04 1.41 1.04 2cv3A1 GLY 191 H -0.01 0.72 0.09 -0.55 8.43 8.69 2cv3A1 GLY 191 HA2 -0.03 0.06 0.35 -0.51 4.01 3.88 2cv3A1 GLY 191 HA3 0.03 0.08 0.73 -0.51 4.01 4.34 2cv3A1 GLY 192 H 0.06 0.23 0.28 -0.55 8.43 8.46 2cv3A1 GLY 192 HA2 0.04 0.18 0.16 -0.51 4.01 3.88 2cv3A1 GLY 192 HA3 0.08 0.15 0.52 -0.51 4.01 4.25 2cv3A1 ASP 193 H 0.02 0.11 -0.06 -0.55 8.40 7.92 2cv3A1 ASP 193 HA 0.01 0.25 0.65 -0.75 4.63 4.78 2cv3A1 ASP 193 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 2cv3A1 ASP 193 HB3 0.02 0.06 0.02 -0.04 2.70 2.77 2cv3A1 GLY 194 H -0.01 0.10 -0.61 -0.55 8.43 7.37 2cv3A1 GLY 194 HA2 -0.02 -0.03 -0.22 -0.51 4.01 3.23 2cv3A1 GLY 194 HA3 -0.02 0.16 0.42 -0.51 4.01 4.06 2cv3A1 VAL 195 H 0.01 -0.14 -0.52 -0.55 8.24 7.04 2cv3A1 VAL 195 HA 0.01 0.26 0.95 -0.75 4.13 4.61 2cv3A1 VAL 195 HB 0.02 -0.04 -0.04 -0.04 2.12 2.01 2cv3A1 VAL 195 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 2cv3A1 VAL 195 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 2cv3A1 ARG 196 H 0.02 -0.09 0.07 -0.55 8.46 7.90 2cv3A1 ARG 196 HA 0.03 0.51 0.80 -0.75 4.34 4.92 2cv3A1 ARG 196 HB2 0.02 -0.13 0.10 -0.04 1.90 1.84 2cv3A1 ARG 196 HB3 0.03 0.06 -0.03 -0.04 1.80 1.81 2cv3A1 ARG 196 HG2 0.06 0.12 0.06 -0.04 1.67 1.87 2cv3A1 ARG 196 HG3 0.04 0.01 -0.17 -0.04 1.67 1.51 2cv3A1 ARG 196 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.16 2cv3A1 ARG 196 HD3 0.03 -0.12 0.07 -0.04 3.22 3.17 2cv3A1 SER 197 H 0.03 0.58 0.17 -0.55 8.46 8.70 2cv3A1 SER 197 HA 0.04 0.00 0.42 -0.75 4.49 4.20 2cv3A1 SER 197 HB2 0.04 0.05 0.05 -0.04 3.95 4.05 2cv3A1 SER 197 HB3 0.04 -0.03 -0.36 -0.04 3.93 3.54 2cv3A1 GLY 198 H 0.02 0.08 0.10 -0.55 8.43 8.08 2cv3A1 GLY 198 HA2 0.03 0.19 0.56 -0.51 4.01 4.29 2cv3A1 GLY 198 HA3 -0.01 -0.00 0.23 -0.51 4.01 3.71 2cv3A1 CYS 199 H 0.04 0.26 0.05 -0.55 8.50 8.30 2cv3A1 CYS 199 HA 0.05 0.08 0.34 -0.75 4.58 4.29 2cv3A1 CYS 199 HB2 0.04 0.06 -0.50 -0.04 2.97 2.53 2cv3A1 CYS 199 HB3 0.06 0.24 -0.22 -0.04 2.97 3.01 2cv3A1 GLN 200 H 0.07 0.14 0.08 -0.55 8.47 8.20 2cv3A1 GLN 200 HA 0.10 -0.01 0.29 -0.75 4.36 3.98 2cv3A1 GLN 200 HB2 0.08 -0.01 0.13 -0.04 2.15 2.31 2cv3A1 GLN 200 HB3 0.10 0.12 -0.03 -0.04 2.02 2.17 2cv3A1 GLN 200 HG2 0.07 0.08 0.03 -0.04 2.40 2.54 2cv3A1 GLN 200 HG3 0.08 0.01 0.04 -0.04 2.39 2.47 2cv3A1 GLN 200 HE21 0.05 0.01 -0.02 -0.04 6.97 6.98 2cv3A1 GLN 200 HE22 0.05 0.06 -0.00 -0.04 7.69 7.76 2cv3A1 GLY 201 H 0.14 0.11 0.24 -0.55 8.43 8.38 2cv3A1 GLY 201 HA2 0.23 0.33 0.30 -0.51 4.01 4.36 2cv3A1 GLY 201 HA3 0.28 0.16 0.68 -0.51 4.01 4.62 2cv3A1 ASP 202 H 0.13 0.49 0.07 -0.55 8.40 8.55 2cv3A1 ASP 202 HA 0.18 0.14 0.92 -0.75 4.63 5.11 2cv3A1 ASP 202 HB2 0.05 -0.03 0.06 -0.04 2.71 2.75 2cv3A1 ASP 202 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 2cv3A1 SER 203 H 0.11 -0.02 -0.01 -0.55 8.46 8.00 2cv3A1 SER 203 HA 0.05 0.07 0.32 -0.75 4.49 4.17 2cv3A1 SER 203 HB2 0.12 -0.00 0.12 -0.04 3.95 4.14 2cv3A1 SER 203 HB3 -0.08 0.00 -0.03 -0.04 3.93 3.78 2cv3A1 GLY 204 H -0.03 0.74 0.31 -0.55 8.43 8.90 2cv3A1 GLY 204 HA2 -0.09 -0.11 0.40 -0.51 4.01 3.70 2cv3A1 GLY 204 HA3 -0.08 0.21 0.57 -0.51 4.01 4.20 2cv3A1 GLY 205 H 0.04 0.42 -0.48 -0.55 8.43 7.87 2cv3A1 GLY 205 HA2 0.04 0.06 0.42 -0.51 4.01 4.02 2cv3A1 GLY 205 HA3 0.04 0.18 0.42 -0.51 4.01 4.13 2cv3A1 PRO 206 HA -0.13 0.35 0.72 -0.51 4.44 4.87 2cv3A1 PRO 206 HB2 -0.96 -0.02 -0.18 -0.04 2.28 1.07 2cv3A1 PRO 206 HB3 -0.20 0.03 0.04 -0.04 2.02 1.84 2cv3A1 PRO 206 HG2 -0.32 -0.03 0.16 -0.04 2.03 1.79 2cv3A1 PRO 206 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2cv3A1 PRO 206 HD2 -0.02 0.12 0.33 -0.04 3.68 4.07 2cv3A1 PRO 206 HD3 -0.01 0.24 0.10 -0.04 3.65 3.95 2cv3A1 LEU 207 H -0.22 0.37 0.25 -0.55 8.37 8.23 2cv3A1 LEU 207 HA -0.34 0.22 0.74 -0.75 4.35 4.22 2cv3A1 LEU 207 HB2 -1.29 0.01 -0.11 -0.04 1.64 0.21 2cv3A1 LEU 207 HB3 -0.48 -0.18 0.12 -0.04 1.64 1.05 2cv3A1 LEU 207 HG -0.31 0.03 -0.37 -0.04 1.64 0.95 2cv3A1 LEU 207 HD13 -0.47 0.05 -0.32 -0.04 0.93 0.15 2cv3A1 LEU 207 HD23 -0.69 -0.01 -0.25 -0.04 0.89 -0.10 2cv3A1 HIS 208 H -0.16 0.79 0.21 -0.55 8.41 8.70 2cv3A1 HIS 208 HA 0.11 0.20 0.79 -0.75 4.63 4.98 2cv3A1 HIS 208 HB2 -0.00 -0.06 0.10 -0.04 3.26 3.26 2cv3A1 HIS 208 HB3 0.33 -0.01 -0.07 -0.04 3.20 3.41 2cv3A1 HIS 208 HD2 -0.92 0.16 -0.09 -0.04 6.97 6.07 2cv3A1 HIS 208 HE1 0.08 -0.03 -0.06 -0.04 7.75 7.69 2cv3A1 CYS 209 H 0.26 0.69 0.42 -0.55 8.50 9.33 2cv3A1 CYS 209 HA 0.20 0.23 1.21 -0.75 4.58 5.47 2cv3A1 CYS 209 HB2 -0.37 -0.04 0.06 -0.04 2.97 2.57 2cv3A1 CYS 209 HB3 -0.19 0.12 -0.06 -0.04 2.97 2.79 2cv3A1 LEU 210 H 0.07 0.51 0.22 -0.55 8.37 8.63 2cv3A1 LEU 210 HA -0.39 0.15 0.48 -0.75 4.35 3.83 2cv3A1 LEU 210 HB2 -0.60 -0.00 -0.01 -0.04 1.64 0.98 2cv3A1 LEU 210 HB3 -0.09 0.03 0.17 -0.04 1.64 1.72 2cv3A1 LEU 210 HG -0.16 -0.11 -0.26 -0.04 1.64 1.08 2cv3A1 LEU 210 HD13 -0.50 0.04 -0.41 -0.04 0.93 0.03 2cv3A1 LEU 210 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.70 2cv3A1 VAL 211 H -0.08 0.81 0.28 -0.55 8.24 8.70 2cv3A1 VAL 211 HA -0.04 0.10 0.84 -0.75 4.13 4.27 2cv3A1 VAL 211 HB 0.07 0.06 0.06 -0.04 2.12 2.26 2cv3A1 VAL 211 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2cv3A1 VAL 211 HG23 -0.09 0.01 -0.33 -0.04 0.95 0.50 2cv3A1 ASN 212 H -0.02 0.16 0.10 -0.55 8.53 8.22 2cv3A1 ASN 212 HA -0.02 0.03 0.35 -0.75 4.76 4.37 2cv3A1 ASN 212 HB2 -0.00 0.13 0.09 -0.04 2.88 3.06 2cv3A1 ASN 212 HB3 -0.01 0.02 0.21 -0.04 2.79 2.97 2cv3A1 ASN 212 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 2cv3A1 ASN 212 HD22 -0.01 0.02 0.08 -0.04 7.74 7.79 2cv3A1 GLY 213 H -0.06 0.04 -0.34 -0.55 8.43 7.52 2cv3A1 GLY 213 HA2 -0.07 -0.02 0.22 -0.51 4.01 3.62 2cv3A1 GLY 213 HA3 -0.04 0.09 0.19 -0.51 4.01 3.75 2cv3A1 GLN 214 H -0.05 0.50 -0.47 -0.55 8.47 7.90 2cv3A1 GLN 214 HA -0.01 0.09 0.76 -0.75 4.36 4.45 2cv3A1 GLN 214 HB2 0.00 0.03 -0.00 -0.04 2.15 2.14 2cv3A1 GLN 214 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 2cv3A1 GLN 214 HG2 0.07 0.18 -0.08 -0.04 2.40 2.54 2cv3A1 GLN 214 HG3 0.04 -0.03 0.04 -0.04 2.39 2.39 2cv3A1 GLN 214 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 2cv3A1 GLN 214 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.68 2cv3A1 TYR 215 H 0.17 0.14 0.13 -0.55 8.29 8.17 2cv3A1 TYR 215 HA 0.15 0.16 0.48 -0.75 4.56 4.59 2cv3A1 TYR 215 HB2 0.14 0.01 0.11 -0.04 3.06 3.28 2cv3A1 TYR 215 HB3 0.32 -0.03 -0.10 -0.04 2.98 3.13 2cv3A1 TYR 215 HD2 0.15 -0.01 -0.29 -0.04 7.15 6.96 2cv3A1 TYR 215 HE2 0.20 0.01 -0.12 -0.04 6.85 6.89 2cv3A1 ALA 216 H 0.29 0.56 0.39 -0.55 8.40 9.09 2cv3A1 ALA 216 HA 0.20 0.20 0.82 -0.75 4.34 4.80 2cv3A1 ALA 216 HB3 0.17 0.01 -0.18 -0.04 1.41 1.37 2cv3A1 VAL 217 H 0.11 0.71 0.24 -0.55 8.24 8.75 2cv3A1 VAL 217 HA 0.06 0.19 0.81 -0.75 4.13 4.43 2cv3A1 VAL 217 HB 0.03 0.03 0.14 -0.04 2.12 2.27 2cv3A1 VAL 217 HG13 -0.07 -0.04 -0.07 -0.04 0.97 0.74 2cv3A1 VAL 217 HG23 0.09 -0.00 -0.04 -0.04 0.95 0.95 2cv3A1 HIS 218 H 0.15 0.42 0.41 -0.55 8.41 8.85 2cv3A1 HIS 218 HA -0.01 0.08 0.67 -0.75 4.63 4.62 2cv3A1 HIS 218 HB2 -0.08 0.05 0.05 -0.04 3.26 3.24 2cv3A1 HIS 218 HB3 -0.05 -0.06 0.05 -0.04 3.20 3.09 2cv3A1 HIS 218 HD2 0.04 0.18 -0.17 -0.04 6.97 6.97 2cv3A1 HIS 218 HE1 0.00 -0.03 -0.12 -0.04 7.75 7.56 2cv3A1 GLY 219 H -0.08 0.25 0.15 -0.55 8.43 8.22 2cv3A1 GLY 219 HA2 0.04 0.40 0.98 -0.51 4.01 4.91 2cv3A1 GLY 219 HA3 -0.12 -0.02 0.21 -0.51 4.01 3.57 2cv3A1 VAL 220 H 0.11 0.41 0.22 -0.55 8.24 8.43 2cv3A1 VAL 220 HA 0.05 0.41 0.67 -0.75 4.13 4.50 2cv3A1 VAL 220 HB -0.03 -0.10 0.16 -0.04 2.12 2.11 2cv3A1 VAL 220 HG13 -0.06 0.08 -0.26 -0.04 0.97 0.69 2cv3A1 VAL 220 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 2cv3A1 THR 221 H 0.11 0.72 -0.01 -0.55 8.28 8.55 2cv3A1 THR 221 HA -0.42 0.02 0.26 -0.75 4.39 3.49 2cv3A1 THR 221 HB 0.01 -0.08 0.11 -0.04 4.32 4.32 2cv3A1 THR 221 HG23 -0.18 -0.02 -0.32 -0.04 1.22 0.66 2cv3A1 SER 222 H -0.46 0.49 0.43 -0.55 8.46 8.38 2cv3A1 SER 222 HA 0.17 0.10 1.17 -0.75 4.49 5.18 2cv3A1 SER 222 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.95 2cv3A1 SER 222 HB3 -0.22 0.07 0.10 -0.04 3.93 3.84 2cv3A1 PHE 223 H -0.62 0.45 0.33 -0.55 8.34 7.95 2cv3A1 PHE 223 HA -0.10 0.15 0.76 -0.75 4.62 4.67 2cv3A1 PHE 223 HB2 -0.08 0.06 0.11 -0.04 3.15 3.21 2cv3A1 PHE 223 HB3 -0.14 0.04 -0.27 -0.04 3.06 2.65 2cv3A1 PHE 223 HD2 -0.21 0.05 -0.27 -0.04 7.28 6.81 2cv3A1 PHE 223 HE2 -1.07 0.03 -0.16 -0.04 7.38 6.14 2cv3A1 PHE 223 HZ -0.49 0.09 -0.19 -0.04 7.32 6.69 2cv3A1 VAL 224 H 0.27 0.21 0.15 -0.55 8.24 8.31 2cv3A1 VAL 224 HA 0.35 0.24 0.88 -0.75 4.13 4.84 2cv3A1 VAL 224 HB 0.17 0.14 0.27 -0.04 2.12 2.66 2cv3A1 VAL 224 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 2cv3A1 VAL 224 HG23 0.11 0.00 -0.18 -0.04 0.95 0.84 2cv3A1 SER 225 H 0.28 0.28 0.18 -0.55 8.46 8.66 2cv3A1 SER 225 HA 0.27 0.08 0.45 -0.75 4.49 4.54 2cv3A1 SER 225 HB2 -0.28 0.12 0.13 -0.04 3.95 3.88 2cv3A1 SER 225 HB3 -0.02 0.20 0.13 -0.04 3.93 4.20 2cv3A1 ARG 226 H 0.06 0.19 0.19 -0.55 8.46 8.35 2cv3A1 ARG 226 HA 0.06 0.09 0.44 -0.75 4.34 4.18 2cv3A1 ARG 226 HB2 0.01 0.01 -0.00 -0.04 1.90 1.88 2cv3A1 ARG 226 HB3 0.02 0.02 0.09 -0.04 1.80 1.88 2cv3A1 ARG 226 HG2 0.08 -0.02 0.11 -0.04 1.67 1.80 2cv3A1 ARG 226 HG3 0.03 0.02 0.05 -0.04 1.67 1.73 2cv3A1 ARG 226 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 2cv3A1 ARG 226 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 2cv3A1 LEU 227 H -0.02 -0.02 -0.31 -0.55 8.37 7.47 2cv3A1 LEU 227 HA -0.01 0.15 0.58 -0.75 4.35 4.32 2cv3A1 LEU 227 HB2 -0.07 0.03 -0.05 -0.04 1.64 1.51 2cv3A1 LEU 227 HB3 -0.04 0.02 0.05 -0.04 1.64 1.63 2cv3A1 LEU 227 HG -0.07 -0.12 0.02 -0.04 1.64 1.44 2cv3A1 LEU 227 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.81 2cv3A1 LEU 227 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 2cv3A1 GLY 228 H 0.03 0.35 -0.43 -0.55 8.43 7.83 2cv3A1 GLY 228 HA2 0.02 -0.02 0.17 -0.51 4.01 3.67 2cv3A1 GLY 228 HA3 0.01 0.15 0.43 -0.51 4.01 4.08 2cv3A1 CYS 229 H 0.03 0.04 0.03 -0.55 8.50 8.06 2cv3A1 CYS 229 HA 0.06 0.09 0.54 -0.75 4.58 4.52 2cv3A1 CYS 229 HB2 0.03 -0.12 0.04 -0.04 2.97 2.89 2cv3A1 CYS 229 HB3 0.04 0.28 -0.06 -0.04 2.97 3.19 2cv3A1 ASN 230 H 0.02 0.06 -0.15 -0.55 8.53 7.92 2cv3A1 ASN 230 HA 0.02 0.12 0.37 -0.75 4.76 4.51 2cv3A1 ASN 230 HB2 0.01 -0.06 -0.74 -0.04 2.88 2.05 2cv3A1 ASN 230 HB3 0.02 0.03 -0.51 -0.04 2.79 2.29 2cv3A1 ASN 230 HD21 0.01 -0.07 0.06 -0.04 7.03 6.98 2cv3A1 ASN 230 HD22 0.01 0.36 0.04 -0.04 7.74 8.11 2cv3A1 VAL 231 H -0.00 0.41 -0.02 -0.55 8.24 8.08 2cv3A1 VAL 231 HA -0.05 0.16 0.72 -0.75 4.13 4.21 2cv3A1 VAL 231 HB -0.08 0.04 -0.02 -0.04 2.12 2.01 2cv3A1 VAL 231 HG13 -0.14 0.03 -0.16 -0.04 0.97 0.66 2cv3A1 VAL 231 HG23 -0.04 -0.06 -0.51 -0.04 0.95 0.31 2cv3A1 THR 232 H -0.07 0.18 0.02 -0.55 8.28 7.86 2cv3A1 THR 232 HA -0.07 0.02 0.32 -0.75 4.39 3.91 2cv3A1 THR 232 HB -0.09 0.01 0.07 -0.04 4.32 4.27 2cv3A1 THR 232 HG23 -0.09 0.02 -0.11 -0.04 1.22 1.01 2cv3A1 ARG 233 H -0.15 0.55 0.31 -0.55 8.46 8.62 2cv3A1 ARG 233 HA -0.49 -0.03 0.38 -0.75 4.34 3.45 2cv3A1 ARG 233 HB2 -0.41 0.20 0.05 -0.04 1.90 1.70 2cv3A1 ARG 233 HB3 -1.02 0.08 0.21 -0.04 1.80 1.03 2cv3A1 ARG 233 HG2 -0.57 -0.03 0.03 -0.04 1.67 1.07 2cv3A1 ARG 233 HG3 -0.26 -0.08 -0.19 -0.04 1.67 1.10 2cv3A1 ARG 233 HD2 -0.45 -0.04 -0.07 -0.04 3.22 2.62 2cv3A1 ARG 233 HD3 -0.14 -0.06 -0.04 -0.04 3.22 2.94 2cv3A1 LYS 234 H -0.15 0.38 -0.36 -0.55 8.42 7.74 2cv3A1 LYS 234 HA -0.70 0.18 0.65 -0.75 4.32 3.69 2cv3A1 LYS 234 HB2 -0.19 -0.04 0.09 -0.04 1.87 1.69 2cv3A1 LYS 234 HB3 -0.40 -0.11 0.12 -0.04 1.79 1.37 2cv3A1 LYS 234 HG2 -0.42 0.15 -0.41 -0.04 1.46 0.74 2cv3A1 LYS 234 HG3 -0.41 -0.16 -0.06 -0.04 1.46 0.79 2cv3A1 LYS 234 HD2 -1.73 -0.17 -0.01 -0.04 1.69 -0.26 2cv3A1 LYS 234 HD3 -1.23 0.16 0.01 -0.04 1.68 0.57 2cv3A1 LYS 234 HE2 -0.43 -0.19 -0.01 -0.04 2.99 2.32 2cv3A1 LYS 234 HE3 -0.57 -0.03 0.03 -0.04 2.99 2.37 2cv3A1 PRO 235 HA 0.16 -0.12 0.51 -0.51 4.44 4.49 2cv3A1 PRO 235 HB2 0.21 0.01 -0.30 -0.04 2.28 2.16 2cv3A1 PRO 235 HB3 0.19 0.06 -0.73 -0.04 2.02 1.50 2cv3A1 PRO 235 HG2 0.54 0.02 -0.11 -0.04 2.03 2.44 2cv3A1 PRO 235 HG3 0.37 0.02 -0.15 -0.04 2.03 2.23 2cv3A1 PRO 235 HD2 0.26 0.25 -0.24 -0.04 3.68 3.91 2cv3A1 PRO 235 HD3 0.21 0.04 -0.22 -0.04 3.65 3.64 2cv3A1 THR 236 H 0.12 0.17 0.33 -0.55 8.28 8.35 2cv3A1 THR 236 HA -0.05 0.17 0.72 -0.75 4.39 4.46 2cv3A1 THR 236 HB 0.08 0.05 0.15 -0.04 4.32 4.56 2cv3A1 THR 236 HG23 -0.57 0.01 -0.08 -0.04 1.22 0.53 2cv3A1 VAL 237 H -0.65 0.69 0.40 -0.55 8.24 8.13 2cv3A1 VAL 237 HA -0.32 0.24 1.04 -0.75 4.13 4.33 2cv3A1 VAL 237 HB -2.26 -0.10 0.08 -0.04 2.12 -0.21 2cv3A1 VAL 237 HG13 -0.59 0.00 -0.13 -0.04 0.97 0.21 2cv3A1 VAL 237 HG23 -1.22 0.05 -0.17 -0.04 0.95 -0.43 2cv3A1 PHE 238 H 0.01 0.68 0.35 -0.55 8.34 8.82 2cv3A1 PHE 238 HA -0.15 0.13 0.99 -0.75 4.62 4.84 2cv3A1 PHE 238 HB2 -0.08 -0.02 -0.10 -0.04 3.15 2.91 2cv3A1 PHE 238 HB3 -0.08 -0.10 -0.16 -0.04 3.06 2.67 2cv3A1 PHE 238 HD2 -0.11 0.15 -0.39 -0.04 7.28 6.90 2cv3A1 PHE 238 HE2 -0.09 0.10 -0.22 -0.04 7.38 7.12 2cv3A1 PHE 238 HZ -0.08 -0.01 -0.17 -0.04 7.32 7.02 2cv3A1 THR 239 H 0.04 0.69 0.35 -0.55 8.28 8.81 2cv3A1 THR 239 HA 0.03 0.10 0.59 -0.75 4.39 4.35 2cv3A1 THR 239 HB -0.05 -0.05 0.16 -0.04 4.32 4.34 2cv3A1 THR 239 HG23 -0.19 -0.01 -0.22 -0.04 1.22 0.76 2cv3A1 ARG 240 H 0.11 0.76 0.38 -0.55 8.46 9.16 2cv3A1 ARG 240 HA 0.07 0.19 0.53 -0.75 4.34 4.38 2cv3A1 ARG 240 HB2 0.04 0.01 -0.41 -0.04 1.90 1.50 2cv3A1 ARG 240 HB3 0.05 -0.01 0.04 -0.04 1.80 1.83 2cv3A1 ARG 240 HG2 0.02 -0.26 -0.18 -0.04 1.67 1.21 2cv3A1 ARG 240 HG3 0.05 0.06 -0.02 -0.04 1.67 1.72 2cv3A1 ARG 240 HD2 0.02 0.13 -0.02 -0.04 3.22 3.32 2cv3A1 ARG 240 HD3 0.03 0.04 -0.08 -0.04 3.22 3.16 2cv3A1 VAL 241 H 0.05 0.63 0.20 -0.55 8.24 8.57 2cv3A1 VAL 241 HA 0.15 0.01 0.20 -0.75 4.13 3.75 2cv3A1 VAL 241 HB -0.04 0.05 0.12 -0.04 2.12 2.21 2cv3A1 VAL 241 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 2cv3A1 VAL 241 HG23 0.02 0.02 -0.30 -0.04 0.95 0.64 2cv3A1 SER 242 H -0.01 0.20 -0.22 -0.55 8.46 7.89 2cv3A1 SER 242 HA -0.02 0.09 0.20 -0.75 4.49 4.00 2cv3A1 SER 242 HB2 -0.04 -0.13 0.10 -0.04 3.95 3.84 2cv3A1 SER 242 HB3 -0.10 0.03 0.04 -0.04 3.93 3.86 2cv3A1 ALA 243 H 0.03 0.59 -0.49 -0.55 8.40 7.99 2cv3A1 ALA 243 HA -0.16 0.07 0.67 -0.75 4.34 4.16 2cv3A1 ALA 243 HB3 -0.35 0.04 0.13 -0.04 1.41 1.18 2cv3A1 TYR 244 H 0.15 0.67 -0.13 -0.55 8.29 8.43 2cv3A1 TYR 244 HA 0.16 0.14 0.87 -0.75 4.56 4.98 2cv3A1 TYR 244 HB2 0.15 0.16 0.03 -0.04 3.06 3.36 2cv3A1 TYR 244 HB3 0.39 -0.09 0.11 -0.04 2.98 3.35 2cv3A1 TYR 244 HD2 -0.01 0.09 -0.06 -0.04 7.15 7.13 2cv3A1 TYR 244 HE2 -0.26 0.05 0.00 -0.04 6.85 6.60 2cv3A1 ILE 245 H 0.07 0.24 -0.13 -0.55 8.25 7.88 2cv3A1 ILE 245 HA 0.07 0.11 0.34 -0.75 4.18 3.95 2cv3A1 ILE 245 HB 0.01 -0.04 0.09 -0.04 1.89 1.92 2cv3A1 ILE 245 HG12 0.02 -0.02 0.02 -0.04 1.49 1.46 2cv3A1 ILE 245 HG13 -0.01 0.04 -0.07 -0.04 1.21 1.13 2cv3A1 ILE 245 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 2cv3A1 ILE 245 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 2cv3A1 SER 246 H 0.06 0.14 -0.17 -0.55 8.46 7.94 2cv3A1 SER 246 HA -0.00 0.10 0.50 -0.75 4.49 4.33 2cv3A1 SER 246 HB2 0.07 0.01 0.03 -0.04 3.95 4.02 2cv3A1 SER 246 HB3 0.03 0.05 -0.00 -0.04 3.93 3.96 2cv3A1 TRP 247 H 0.29 0.07 -0.26 -0.55 7.97 7.53 2cv3A1 TRP 247 HA -0.01 0.06 0.39 -0.75 4.62 4.31 2cv3A1 TRP 247 HB2 0.18 -0.01 0.10 -0.04 3.23 3.46 2cv3A1 TRP 247 HB3 0.22 0.09 0.15 -0.04 3.23 3.65 2cv3A1 TRP 247 HD1 -0.11 0.00 0.02 -0.04 7.22 7.10 2cv3A1 TRP 247 HE1 -0.27 0.06 -0.02 -0.04 10.20 9.93 2cv3A1 TRP 247 HE3 0.10 0.03 -0.12 -0.04 7.59 7.56 2cv3A1 TRP 247 HZ2 -0.08 0.10 -0.40 -0.04 7.44 7.02 2cv3A1 TRP 247 HZ3 -0.05 -0.01 -0.23 -0.04 7.13 6.79 2cv3A1 TRP 247 HH2 -0.04 0.02 -0.15 -0.04 7.19 6.98 2cv3A1 ILE 248 H 0.20 0.80 -0.06 -0.55 8.25 8.64 2cv3A1 ILE 248 HA -0.64 0.00 0.30 -0.75 4.18 3.09 2cv3A1 ILE 248 HB -0.01 0.09 0.13 -0.04 1.89 2.06 2cv3A1 ILE 248 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.46 2cv3A1 ILE 248 HG13 0.44 0.02 -0.00 -0.04 1.21 1.63 2cv3A1 ILE 248 HG23 -0.18 -0.01 -0.17 -0.04 0.93 0.53 2cv3A1 ILE 248 HD13 0.13 -0.01 -0.12 -0.04 0.88 0.83 2cv3A1 ASN 249 H -0.12 0.58 -0.09 -0.55 8.53 8.35 2cv3A1 ASN 249 HA -0.22 0.00 0.38 -0.75 4.76 4.16 2cv3A1 ASN 249 HB2 -0.09 0.06 0.16 -0.04 2.88 2.97 2cv3A1 ASN 249 HB3 -0.10 -0.03 0.00 -0.04 2.79 2.62 2cv3A1 ASN 249 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 2cv3A1 ASN 249 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.60 2cv3A1 ASN 250 H -0.21 0.55 -0.22 -0.55 8.53 8.10 2cv3A1 ASN 250 HA -0.15 -0.00 0.38 -0.75 4.76 4.23 2cv3A1 ASN 250 HB2 -0.25 0.11 0.18 -0.04 2.88 2.88 2cv3A1 ASN 250 HB3 -0.15 -0.04 0.00 -0.04 2.79 2.56 2cv3A1 ASN 250 HD21 -0.01 -0.08 -0.07 -0.04 7.03 6.83 2cv3A1 ASN 250 HD22 -0.00 -0.05 -0.08 -0.04 7.74 7.57 2cv3A1 VAL 251 H -0.64 0.60 -0.09 -0.55 8.24 7.56 2cv3A1 VAL 251 HA -0.37 0.03 0.33 -0.75 4.13 3.36 2cv3A1 VAL 251 HB -0.97 0.07 0.12 -0.04 2.12 1.30 2cv3A1 VAL 251 HG13 -0.53 -0.02 -0.18 -0.04 0.97 0.20 2cv3A1 VAL 251 HG23 -1.24 0.06 -0.01 -0.04 0.95 -0.29 2cv3A1 ILE 252 H -0.66 0.57 -0.08 -0.55 8.25 7.53 2cv3A1 ILE 252 HA -0.97 0.01 0.36 -0.75 4.18 2.83 2cv3A1 ILE 252 HB -0.43 0.08 0.10 -0.04 1.89 1.60 2cv3A1 ILE 252 HG12 -2.12 -0.06 -0.05 -0.04 1.49 -0.77 2cv3A1 ILE 252 HG13 -1.05 0.10 0.03 -0.04 1.21 0.25 2cv3A1 ILE 252 HG23 -0.24 -0.01 -0.12 -0.04 0.93 0.52 2cv3A1 ILE 252 HD13 -0.39 -0.03 -0.11 -0.04 0.88 0.31 2cv3A1 ALA 253 H -0.24 0.59 -0.20 -0.55 8.40 8.00 2cv3A1 ALA 253 HA -0.06 -0.02 0.39 -0.75 4.34 3.90 2cv3A1 ALA 253 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.36 2cv3A1 SER 254 H -0.12 0.40 -0.40 -0.55 8.46 7.78 2cv3A1 SER 254 HA -0.01 0.16 0.95 -0.75 4.49 4.84 2cv3A1 SER 254 HB2 -0.02 -0.08 0.13 -0.04 3.95 3.95 2cv3A1 SER 254 HB3 -0.05 -0.06 0.02 -0.04 3.93 3.80 2cv3A1 ASN 255 H 0.10 0.38 -0.23 -0.55 8.53 8.23 2cv3A1 ASN 255 HA 0.12 0.23 0.84 -0.75 4.76 5.19 2cv3A1 ASN 255 HB2 0.82 0.04 0.01 -0.04 2.88 3.72 2cv3A1 ASN 255 HB3 0.32 -0.06 0.02 -0.04 2.79 3.02 2cv3A1 ASN 255 HD21 0.05 -0.08 -0.12 -0.04 7.03 6.84 2cv3A1 ASN 255 HD22 0.02 0.43 -0.05 -0.04 7.74 8.09